Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5597 1.06953 0.00026 C -0.15817 2.29339 0.00063 C -1.57959 2.26402 0.00079 H -2.12683 3.21848 0.00087 C 1.93744 3.51819 0.00048 C 2.65345 2.2963 0.00002 H 2.49813 4.46452 0.0003 H 3.75308 2.32276 -0.00017 C -0.15178 -0.13784 0.00026 H 0.37126 -1.07129 0.00001 H -1.22171 -0.12619 0.00051 H -2.05569 1.41466 0.00058 C 0.79016 3.21308 -1.40397 H 0.01278 3.94602 -1.34586 C 1.98142 1.09907 0. H 2.31535 0.57913 0.87353 O 1.16757 2.44724 -2.55113 S 2.10605 0.98736 -1.77211 O 1.32959 -0.11194 -1.18189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 estimate D2E/DX2 ! ! R2 R(1,9) 1.4014 estimate D2E/DX2 ! ! R3 R(1,15) 1.422 estimate D2E/DX2 ! ! R4 R(2,3) 1.4217 estimate D2E/DX2 ! ! R5 R(2,13) 1.9282 estimate D2E/DX2 ! ! R6 R(3,4) 1.1002 estimate D2E/DX2 ! ! R7 R(3,12) 0.9737 estimate D2E/DX2 ! ! R8 R(5,6) 1.4162 estimate D2E/DX2 ! ! R9 R(5,7) 1.1 estimate D2E/DX2 ! ! R10 R(5,13) 1.839 estimate D2E/DX2 ! ! R11 R(6,8) 1.0999 estimate D2E/DX2 ! ! R12 R(6,15) 1.3729 estimate D2E/DX2 ! ! R13 R(9,10) 1.07 estimate D2E/DX2 ! ! R14 R(9,11) 1.07 estimate D2E/DX2 ! ! R15 R(13,14) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.43 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,18) 1.78 estimate D2E/DX2 ! ! R19 R(17,18) 1.9023 estimate D2E/DX2 ! ! R20 R(18,19) 1.4696 estimate D2E/DX2 ! ! A1 A(2,1,9) 119.0959 estimate D2E/DX2 ! ! A2 A(2,1,15) 119.2037 estimate D2E/DX2 ! ! A3 A(9,1,15) 121.7004 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.2103 estimate D2E/DX2 ! ! A5 A(1,2,13) 99.3453 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.1089 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.6441 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.4559 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.8999 estimate D2E/DX2 ! ! A10 A(6,5,7) 118.9839 estimate D2E/DX2 ! ! A11 A(6,5,13) 99.9052 estimate D2E/DX2 ! ! A12 A(7,5,13) 117.4276 estimate D2E/DX2 ! ! A13 A(5,6,8) 118.991 estimate D2E/DX2 ! ! A14 A(5,6,15) 120.3239 estimate D2E/DX2 ! ! A15 A(8,6,15) 120.685 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.2269 estimate D2E/DX2 ! ! A17 A(1,9,11) 119.8865 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(2,13,5) 80.1914 estimate D2E/DX2 ! ! A20 A(2,13,14) 85.9766 estimate D2E/DX2 ! ! A21 A(2,13,17) 117.3049 estimate D2E/DX2 ! ! A22 A(5,13,14) 107.3453 estimate D2E/DX2 ! ! A23 A(5,13,17) 122.4703 estimate D2E/DX2 ! ! A24 A(14,13,17) 127.0244 estimate D2E/DX2 ! ! A25 A(1,15,6) 120.4968 estimate D2E/DX2 ! ! A26 A(1,15,16) 107.5638 estimate D2E/DX2 ! ! A27 A(1,15,18) 93.9496 estimate D2E/DX2 ! ! A28 A(6,15,16) 105.7221 estimate D2E/DX2 ! ! A29 A(6,15,18) 91.1728 estimate D2E/DX2 ! ! A30 A(16,15,18) 139.5011 estimate D2E/DX2 ! ! A31 A(13,17,18) 102.2796 estimate D2E/DX2 ! ! A32 A(15,18,17) 108.9649 estimate D2E/DX2 ! ! A33 A(15,18,19) 67.0523 estimate D2E/DX2 ! ! A34 A(17,18,19) 118.546 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -0.0096 estimate D2E/DX2 ! ! D2 D(9,1,2,13) -132.4229 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 179.995 estimate D2E/DX2 ! ! D4 D(15,1,2,13) 47.5816 estimate D2E/DX2 ! ! D5 D(2,1,9,10) -179.9983 estimate D2E/DX2 ! ! D6 D(2,1,9,11) 0.0017 estimate D2E/DX2 ! ! D7 D(15,1,9,10) -0.003 estimate D2E/DX2 ! ! D8 D(15,1,9,11) 179.997 estimate D2E/DX2 ! ! D9 D(2,1,15,6) -0.0042 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 121.0787 estimate D2E/DX2 ! ! D11 D(2,1,15,18) -93.7008 estimate D2E/DX2 ! ! D12 D(9,1,15,6) -179.9995 estimate D2E/DX2 ! ! D13 D(9,1,15,16) -58.9167 estimate D2E/DX2 ! ! D14 D(9,1,15,18) 86.3039 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -179.9878 estimate D2E/DX2 ! ! D16 D(1,2,3,12) -0.004 estimate D2E/DX2 ! ! D17 D(13,2,3,4) -57.3529 estimate D2E/DX2 ! ! D18 D(13,2,3,12) 122.6309 estimate D2E/DX2 ! ! D19 D(1,2,13,5) -81.4432 estimate D2E/DX2 ! ! D20 D(1,2,13,14) 170.1682 estimate D2E/DX2 ! ! D21 D(1,2,13,17) 40.1505 estimate D2E/DX2 ! ! D22 D(3,2,13,5) 146.7091 estimate D2E/DX2 ! ! D23 D(3,2,13,14) 38.3206 estimate D2E/DX2 ! ! D24 D(3,2,13,17) -91.6972 estimate D2E/DX2 ! ! D25 D(7,5,6,8) 0.0203 estimate D2E/DX2 ! ! D26 D(7,5,6,15) -179.9892 estimate D2E/DX2 ! ! D27 D(13,5,6,8) 129.1647 estimate D2E/DX2 ! ! D28 D(13,5,6,15) -50.8448 estimate D2E/DX2 ! ! D29 D(6,5,13,2) 82.106 estimate D2E/DX2 ! ! D30 D(6,5,13,14) 164.7175 estimate D2E/DX2 ! ! D31 D(6,5,13,17) -34.1115 estimate D2E/DX2 ! ! D32 D(7,5,13,2) -147.7423 estimate D2E/DX2 ! ! D33 D(7,5,13,14) -65.1308 estimate D2E/DX2 ! ! D34 D(7,5,13,17) 96.0402 estimate D2E/DX2 ! ! D35 D(5,6,15,1) 0.0084 estimate D2E/DX2 ! ! D36 D(5,6,15,16) -121.9717 estimate D2E/DX2 ! ! D37 D(5,6,15,18) 95.2877 estimate D2E/DX2 ! ! D38 D(8,6,15,1) 179.9987 estimate D2E/DX2 ! ! D39 D(8,6,15,16) 58.0186 estimate D2E/DX2 ! ! D40 D(8,6,15,18) -84.722 estimate D2E/DX2 ! ! D41 D(2,13,17,18) -53.2695 estimate D2E/DX2 ! ! D42 D(5,13,17,18) 42.5425 estimate D2E/DX2 ! ! D43 D(14,13,17,18) -160.1551 estimate D2E/DX2 ! ! D44 D(1,15,18,17) 58.0266 estimate D2E/DX2 ! ! D45 D(1,15,18,19) -55.753 estimate D2E/DX2 ! ! D46 D(6,15,18,17) -62.6518 estimate D2E/DX2 ! ! D47 D(6,15,18,19) -176.4314 estimate D2E/DX2 ! ! D48 D(16,15,18,17) -178.8387 estimate D2E/DX2 ! ! D49 D(16,15,18,19) 67.3817 estimate D2E/DX2 ! ! D50 D(13,17,18,15) 5.4791 estimate D2E/DX2 ! ! D51 D(13,17,18,19) 79.0766 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559697 1.069528 0.000263 2 6 0 -0.158173 2.293394 0.000633 3 6 0 -1.579589 2.264021 0.000787 4 1 0 -2.126830 3.218477 0.000869 5 6 0 1.937438 3.518188 0.000475 6 6 0 2.653450 2.296296 0.000016 7 1 0 2.498130 4.464519 0.000297 8 1 0 3.753078 2.322761 -0.000166 9 6 0 -0.151777 -0.137835 0.000263 10 1 0 0.371261 -1.071286 0.000014 11 1 0 -1.221713 -0.126193 0.000513 12 1 0 -2.055687 1.414655 0.000581 13 6 0 0.790163 3.213076 -1.403971 14 1 0 0.012784 3.946018 -1.345862 15 6 0 1.981424 1.099071 0.000000 16 1 0 2.315350 0.579125 0.873527 17 8 0 1.167566 2.447241 -2.551125 18 16 0 2.106047 0.987363 -1.772115 19 8 0 1.329586 -0.111939 -1.181889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418868 0.000000 3 C 2.450175 1.421719 0.000000 4 H 3.440263 2.175176 1.100209 0.000000 5 C 2.809645 2.427284 3.733954 4.075304 0.000000 6 C 2.426677 2.811625 4.233162 4.868418 1.416225 7 H 3.909410 3.430704 4.633571 4.789872 1.099963 8 H 3.430492 3.911361 5.332991 5.947741 2.173843 9 C 1.401400 2.431238 2.794202 3.894312 4.210858 10 H 2.149092 3.406079 3.863948 4.964125 4.849349 11 H 2.145501 2.643014 2.416857 3.464976 4.823044 12 H 2.638057 2.091110 0.973700 1.805224 4.513302 13 C 2.572894 1.928229 2.913722 3.237662 1.838967 14 H 3.222633 2.138560 2.679221 2.630769 2.387458 15 C 1.422034 2.450364 3.746722 4.622730 2.419517 16 H 2.021238 3.133525 4.332563 5.240293 3.089195 17 O 2.962630 2.879709 3.754022 4.237986 2.872333 18 S 2.353566 3.158329 4.284501 5.102802 3.094443 19 O 1.840130 3.065520 3.937919 4.943420 3.865914 6 7 8 9 10 6 C 0.000000 7 H 2.173779 0.000000 8 H 1.099946 2.482342 0.000000 9 C 3.714067 5.310713 4.615455 0.000000 10 H 4.068046 5.930322 4.791267 1.070000 0.000000 11 H 4.570049 5.908627 5.544901 1.070000 1.852234 12 H 4.790956 5.480777 5.879320 2.456644 3.474188 13 C 2.506692 2.540714 3.397380 3.753363 4.527959 14 H 3.392063 2.873662 4.293677 4.303138 5.207037 15 C 1.372941 3.404883 2.153178 2.465864 2.702420 16 H 1.956019 3.986505 2.422946 2.713547 2.695620 17 O 2.956173 3.514196 3.634249 3.864307 4.418422 18 S 2.270111 3.922472 2.763295 3.083045 3.223036 19 O 2.991507 4.868987 3.632843 1.895413 1.798785 11 12 13 14 15 11 H 0.000000 12 H 1.752063 0.000000 13 C 4.143783 3.647732 0.000000 14 H 4.463140 3.535432 1.070000 0.000000 15 C 3.429484 4.049427 2.803436 3.713758 0.000000 16 H 3.710855 4.534987 3.801433 4.643648 1.070000 17 O 4.340746 4.238726 1.430000 2.243327 2.998027 18 S 3.931438 4.543684 2.611681 3.649258 1.780000 19 O 2.812011 3.897281 3.375800 4.269412 1.813367 16 17 18 19 16 H 0.000000 17 O 4.066388 0.000000 18 S 2.685123 1.902327 0.000000 19 O 2.382024 2.906968 1.469600 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747363 -0.544849 0.534582 2 6 0 -1.406195 0.683707 0.270426 3 6 0 -2.733048 0.663754 -0.239818 4 1 0 -3.235014 1.621782 -0.441491 5 6 0 0.560836 1.894546 1.016325 6 6 0 1.217984 0.667976 1.279720 7 1 0 1.092860 2.837106 1.212404 8 1 0 2.244513 0.687152 1.674373 9 6 0 -1.422439 -1.747430 0.285598 10 1 0 -0.942808 -2.684295 0.478308 11 1 0 -2.420934 -1.728698 -0.098534 12 1 0 -3.185096 -0.182411 -0.406397 13 6 0 -0.008283 1.585288 -0.704798 14 1 0 -0.747899 2.323826 -0.933774 15 6 0 0.579821 -0.524729 1.044835 16 1 0 0.572970 -1.039541 1.982823 17 8 0 0.748859 0.807388 -1.635661 18 16 0 1.331510 -0.652099 -0.563624 19 8 0 0.384813 -1.741251 -0.285708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4293789 1.2828507 0.9975765 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 359.7726038422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.433612875296 A.U. after 26 cycles NFock= 25 Conv=0.68D-08 -V/T= 1.0126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.26292 -1.07330 -1.03833 -1.02165 -0.93323 Alpha occ. eigenvalues -- -0.87710 -0.83850 -0.80563 -0.76619 -0.71030 Alpha occ. eigenvalues -- -0.64130 -0.62797 -0.61600 -0.58048 -0.55654 Alpha occ. eigenvalues -- -0.54714 -0.52418 -0.51936 -0.50491 -0.48771 Alpha occ. eigenvalues -- -0.46905 -0.43947 -0.42319 -0.39284 -0.38558 Alpha occ. eigenvalues -- -0.36665 -0.32578 -0.30757 -0.29426 Alpha virt. eigenvalues -- -0.03379 -0.01576 -0.01432 -0.00832 0.02678 Alpha virt. eigenvalues -- 0.04556 0.06925 0.08888 0.12223 0.13920 Alpha virt. eigenvalues -- 0.14440 0.17466 0.17630 0.18216 0.18709 Alpha virt. eigenvalues -- 0.18972 0.19317 0.20227 0.20411 0.20814 Alpha virt. eigenvalues -- 0.20941 0.21193 0.21671 0.22335 0.23190 Alpha virt. eigenvalues -- 0.23343 0.24174 0.26844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.030440 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.366849 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846707 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.105320 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.342286 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865561 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837998 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164325 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826782 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861853 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856957 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.881079 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.831759 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.105451 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.801462 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.473950 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 5.028060 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.693022 Mulliken charges: 1 1 C -0.030440 2 C -0.080138 3 C -0.366849 4 H 0.153293 5 C -0.105320 6 C -0.342286 7 H 0.134439 8 H 0.162002 9 C -0.164325 10 H 0.173218 11 H 0.138147 12 H 0.143043 13 C 0.118921 14 H 0.168241 15 C -0.105451 16 H 0.198538 17 O -0.473950 18 S 0.971940 19 O -0.693022 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030440 2 C -0.080138 3 C -0.070513 5 C 0.029119 6 C -0.180285 9 C 0.147040 13 C 0.287163 15 C 0.093086 17 O -0.473950 18 S 0.971940 19 O -0.693022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9372 Y= -0.3918 Z= 1.3005 Tot= 2.3659 N-N= 3.597726038422D+02 E-N=-6.476887603033D+02 KE=-3.431497248890D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.120130719 -0.014409792 0.081630901 2 6 -0.080033836 0.010210000 -0.092082886 3 6 0.108567465 0.083190022 0.000425061 4 1 0.003083132 -0.012206253 -0.004687450 5 6 0.036263073 -0.057619981 -0.122188842 6 6 0.026721884 0.179129390 0.035134817 7 1 -0.022985776 -0.006981346 0.007186792 8 1 -0.001830500 0.001264096 0.016569196 9 6 0.000532178 0.030877420 0.031142433 10 1 -0.006659363 -0.018812642 0.011459218 11 1 -0.004736922 -0.007033359 -0.004281234 12 1 -0.034082328 -0.043138743 0.014236018 13 6 0.000058115 -0.018550332 0.110080624 14 1 0.008340943 0.008352407 -0.026205285 15 6 0.040372332 0.026592757 0.089313144 16 1 0.021081039 -0.041380564 0.007963674 17 8 -0.002691360 0.006034846 0.104260039 18 16 0.040660004 0.007599896 -0.107031141 19 8 -0.012529361 -0.133117824 -0.152925080 ------------------------------------------------------------------- Cartesian Forces: Max 0.179129390 RMS 0.060207747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.273059211 RMS 0.054696957 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01203 0.01636 0.01801 0.01801 0.01854 Eigenvalues --- 0.01906 0.02070 0.02070 0.02223 0.02859 Eigenvalues --- 0.03296 0.03515 0.04012 0.06206 0.06691 Eigenvalues --- 0.06991 0.08747 0.09174 0.10035 0.11060 Eigenvalues --- 0.11562 0.12141 0.13535 0.14513 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16614 Eigenvalues --- 0.16965 0.18714 0.20149 0.25000 0.27286 Eigenvalues --- 0.33659 0.33686 0.33688 0.36272 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38586 0.39886 Eigenvalues --- 0.41913 0.42202 0.45389 0.46832 0.52628 Eigenvalues --- 0.87694 RFO step: Lambda=-4.68804372D-01 EMin= 1.20258949D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.07870615 RMS(Int)= 0.00614821 Iteration 2 RMS(Cart)= 0.00690834 RMS(Int)= 0.00061610 Iteration 3 RMS(Cart)= 0.00005980 RMS(Int)= 0.00061485 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00061485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68127 0.02258 0.00000 0.01321 0.01268 2.69395 R2 2.64826 0.00118 0.00000 0.00056 0.00056 2.64882 R3 2.68725 0.13102 0.00000 0.06800 0.06789 2.75514 R4 2.68666 -0.07813 0.00000 -0.03842 -0.03842 2.64824 R5 3.64383 -0.04395 0.00000 -0.03542 -0.03571 3.60811 R6 2.07909 -0.01212 0.00000 -0.00659 -0.00659 2.07250 R7 1.84003 0.05429 0.00000 0.02390 0.02390 1.86393 R8 2.67628 -0.06659 0.00000 -0.03271 -0.03296 2.64332 R9 2.07863 -0.01772 0.00000 -0.00964 -0.00964 2.06899 R10 3.47514 -0.08291 0.00000 -0.06366 -0.06362 3.41152 R11 2.07860 -0.00180 0.00000 -0.00098 -0.00098 2.07762 R12 2.59448 0.12357 0.00000 0.05933 0.05885 2.65333 R13 2.02201 0.01315 0.00000 0.00685 0.00685 2.02886 R14 2.02201 0.00466 0.00000 0.00243 0.00243 2.02443 R15 2.02201 -0.00176 0.00000 -0.00092 -0.00092 2.02109 R16 2.70231 -0.05618 0.00000 -0.02747 -0.02729 2.67502 R17 2.02201 0.03319 0.00000 0.01728 0.01728 2.03929 R18 3.36371 0.23564 0.00000 0.13584 0.13616 3.49987 R19 3.59488 -0.00492 0.00000 -0.00667 -0.00582 3.58906 R20 2.77714 0.04478 0.00000 0.01458 0.01458 2.79172 A1 2.07862 -0.01627 0.00000 -0.01051 -0.01048 2.06813 A2 2.08050 -0.01507 0.00000 -0.00798 -0.00806 2.07244 A3 2.12407 0.03133 0.00000 0.01849 0.01853 2.14260 A4 2.08061 -0.00646 0.00000 -0.00027 -0.00008 2.08054 A5 1.73390 0.01248 0.00000 0.00900 0.00814 1.74204 A6 2.09630 0.01168 0.00000 0.00648 0.00683 2.10313 A7 2.07073 -0.00059 0.00000 -0.00041 -0.00042 2.07031 A8 2.10235 0.00825 0.00000 0.00574 0.00574 2.10809 A9 2.11010 -0.00765 0.00000 -0.00533 -0.00534 2.10477 A10 2.07666 -0.00968 0.00000 -0.00102 -0.00120 2.07546 A11 1.74367 0.02782 0.00000 0.01443 0.01373 1.75740 A12 2.04950 -0.00225 0.00000 -0.00117 -0.00060 2.04890 A13 2.07679 -0.00015 0.00000 -0.00151 -0.00140 2.07539 A14 2.10005 -0.00242 0.00000 0.00112 0.00090 2.10095 A15 2.10635 0.00257 0.00000 0.00039 0.00050 2.10685 A16 2.09836 0.01545 0.00000 0.01077 0.01076 2.10912 A17 2.09241 -0.00056 0.00000 -0.00039 -0.00040 2.09202 A18 2.09241 -0.01489 0.00000 -0.01037 -0.01038 2.08204 A19 1.39960 0.03811 0.00000 0.02128 0.02181 1.42141 A20 1.50057 -0.01507 0.00000 -0.00556 -0.00582 1.49475 A21 2.04736 0.03470 0.00000 0.02646 0.02668 2.07403 A22 1.87353 0.01433 0.00000 0.00963 0.00939 1.88292 A23 2.13751 -0.04493 0.00000 -0.02808 -0.02871 2.10880 A24 2.21699 0.01060 0.00000 0.00364 0.00346 2.22046 A25 2.10307 -0.03797 0.00000 -0.02445 -0.02411 2.07896 A26 1.87734 -0.00574 0.00000 -0.00467 -0.00495 1.87240 A27 1.63973 0.04695 0.00000 0.03788 0.03804 1.67776 A28 1.84520 0.01571 0.00000 0.00768 0.00772 1.85292 A29 1.59126 -0.01359 0.00000 -0.01138 -0.01168 1.57959 A30 2.43475 -0.02034 0.00000 -0.01456 -0.01443 2.42033 A31 1.78512 0.10806 0.00000 0.06212 0.06291 1.84803 A32 1.90180 -0.12119 0.00000 -0.07189 -0.07140 1.83039 A33 1.17028 0.27306 0.00000 0.19480 0.19518 1.36546 A34 2.06902 -0.03037 0.00000 -0.01294 -0.00845 2.06056 D1 -0.00017 -0.01278 0.00000 -0.00999 -0.00995 -0.01012 D2 -2.31122 -0.03526 0.00000 -0.02678 -0.02673 -2.33795 D3 3.14150 -0.02082 0.00000 -0.01532 -0.01534 3.12616 D4 0.83046 -0.04330 0.00000 -0.03210 -0.03213 0.79833 D5 -3.14156 0.00589 0.00000 0.00623 0.00615 -3.13542 D6 0.00003 -0.00037 0.00000 0.00063 0.00055 0.00058 D7 -0.00005 0.01413 0.00000 0.01169 0.01177 0.01172 D8 3.14154 0.00787 0.00000 0.00609 0.00617 -3.13547 D9 -0.00007 0.03286 0.00000 0.02931 0.02902 0.02895 D10 2.11322 0.02179 0.00000 0.01801 0.01820 2.13142 D11 -1.63539 0.02485 0.00000 0.02267 0.02355 -1.61183 D12 -3.14158 0.02461 0.00000 0.02385 0.02338 -3.11820 D13 -1.02829 0.01354 0.00000 0.01255 0.01257 -1.01572 D14 1.50629 0.01661 0.00000 0.01721 0.01792 1.52420 D15 -3.14138 -0.00807 0.00000 -0.00635 -0.00606 3.13574 D16 -0.00007 -0.00105 0.00000 -0.00003 0.00026 0.00018 D17 -1.00100 0.01662 0.00000 0.01404 0.01376 -0.98724 D18 2.14031 0.02365 0.00000 0.02036 0.02008 2.16039 D19 -1.42145 0.00005 0.00000 0.00024 -0.00009 -1.42155 D20 2.97000 -0.01270 0.00000 -0.00796 -0.00795 2.96204 D21 0.70076 -0.02776 0.00000 -0.01785 -0.01786 0.68290 D22 2.56056 -0.01128 0.00000 -0.01251 -0.01283 2.54772 D23 0.66882 -0.02403 0.00000 -0.02071 -0.02069 0.64813 D24 -1.60042 -0.03909 0.00000 -0.03061 -0.03060 -1.63102 D25 0.00035 0.00238 0.00000 0.00087 0.00104 0.00139 D26 -3.14140 0.00473 0.00000 0.00223 0.00274 -3.13866 D27 2.25435 0.01667 0.00000 0.01099 0.01129 2.26564 D28 -0.88741 0.01902 0.00000 0.01234 0.01299 -0.87442 D29 1.43302 0.02772 0.00000 0.01525 0.01553 1.44855 D30 2.87486 0.02138 0.00000 0.01441 0.01483 2.88969 D31 -0.59536 -0.03199 0.00000 -0.02618 -0.02540 -0.62076 D32 -2.57859 0.03654 0.00000 0.02506 0.02501 -2.55358 D33 -1.13675 0.03020 0.00000 0.02422 0.02432 -1.11243 D34 1.67622 -0.02317 0.00000 -0.01637 -0.01592 1.66030 D35 0.00015 -0.02748 0.00000 -0.02370 -0.02382 -0.02368 D36 -2.12881 -0.00679 0.00000 -0.00696 -0.00718 -2.13599 D37 1.66308 0.01622 0.00000 0.01177 0.01149 1.67457 D38 3.14157 -0.02509 0.00000 -0.02233 -0.02209 3.11948 D39 1.01261 -0.00440 0.00000 -0.00559 -0.00545 1.00716 D40 -1.47868 0.01861 0.00000 0.01314 0.01322 -1.46546 D41 -0.92973 0.00041 0.00000 0.00249 0.00292 -0.92681 D42 0.74251 0.04855 0.00000 0.03254 0.03252 0.77503 D43 -2.79523 -0.01839 0.00000 -0.01714 -0.01683 -2.81207 D44 1.01275 -0.00558 0.00000 -0.00687 -0.00749 1.00526 D45 -0.97307 -0.06143 0.00000 -0.05179 -0.05013 -1.02320 D46 -1.09348 0.03077 0.00000 0.01629 0.01548 -1.07800 D47 -3.07931 -0.02507 0.00000 -0.02864 -0.02716 -3.10647 D48 -3.12132 0.03487 0.00000 0.02728 0.02625 -3.09508 D49 1.17603 -0.02097 0.00000 -0.01765 -0.01639 1.15964 D50 0.09563 -0.02470 0.00000 -0.01406 -0.01325 0.08238 D51 1.38015 0.22833 0.00000 0.17498 0.17539 1.55554 Item Value Threshold Converged? Maximum Force 0.273059 0.000450 NO RMS Force 0.054697 0.000300 NO Maximum Displacement 0.631306 0.001800 NO RMS Displacement 0.081248 0.001200 NO Predicted change in Energy=-1.927014D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538531 1.063008 0.029630 2 6 0 -0.172639 2.298277 0.004841 3 6 0 -1.573909 2.280591 -0.000222 4 1 0 -2.111300 3.236532 -0.013720 5 6 0 1.919626 3.523432 -0.004602 6 6 0 2.654119 2.333129 0.012497 7 1 0 2.457231 4.477207 -0.008964 8 1 0 3.752217 2.386259 0.022452 9 6 0 -0.195496 -0.130725 0.060594 10 1 0 0.301538 -1.082040 0.085629 11 1 0 -1.266290 -0.098554 0.064602 12 1 0 -2.068055 1.427059 0.013280 13 6 0 0.790116 3.200349 -1.375345 14 1 0 0.006956 3.927541 -1.333959 15 6 0 1.996112 1.092779 0.014963 16 1 0 2.336234 0.574014 0.898002 17 8 0 1.214349 2.462206 -2.506262 18 16 0 2.177808 0.974297 -1.824344 19 8 0 1.425059 -0.258878 -1.515962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425576 0.000000 3 C 2.438402 1.401390 0.000000 4 H 3.427490 2.153851 1.096719 0.000000 5 C 2.821751 2.424596 3.708026 4.041133 0.000000 6 C 2.467632 2.826983 4.228373 4.850365 1.398783 7 H 3.916586 3.415281 4.590782 4.734002 1.094863 8 H 3.475460 3.925882 5.327222 5.924956 2.156916 9 C 1.401697 2.429748 2.778158 3.874821 4.222659 10 H 2.158826 3.414368 3.851228 4.947900 4.882286 11 H 2.146585 2.635230 2.399826 3.441362 4.824275 12 H 2.631937 2.086071 0.986347 1.810191 4.505185 13 C 2.570112 1.909331 2.885399 3.205237 1.805300 14 H 3.216752 2.116399 2.643942 2.589890 2.364064 15 C 1.457958 2.481292 3.762469 4.633285 2.431934 16 H 2.055461 3.172580 4.359866 5.263155 3.112446 17 O 2.974093 2.873369 3.753345 4.227563 2.807475 18 S 2.476351 3.259362 4.371408 5.176148 3.142643 19 O 2.218596 3.377058 4.211909 5.194271 4.103008 6 7 8 9 10 6 C 0.000000 7 H 2.153206 0.000000 8 H 1.099428 2.459683 0.000000 9 C 3.767386 5.317408 4.681998 0.000000 10 H 4.147693 5.963319 4.892879 1.073625 0.000000 11 H 4.613610 5.899797 5.600132 1.071284 1.850884 12 H 4.808315 5.457299 5.898789 2.436268 3.451924 13 C 2.480460 2.505321 3.374999 3.758910 4.551044 14 H 3.370840 2.839294 4.271110 4.295961 5.215161 15 C 1.404082 3.415780 2.181067 2.510416 2.757972 16 H 1.994907 4.009007 2.460859 2.758182 2.746352 17 O 2.904091 3.441145 3.583425 3.911483 4.484729 18 S 2.333941 3.955257 2.807678 3.225932 3.375930 19 O 3.250427 5.076113 3.844364 2.264542 2.122495 11 12 13 14 15 11 H 0.000000 12 H 1.724226 0.000000 13 C 4.145481 3.638953 0.000000 14 H 4.448209 3.517547 1.069514 0.000000 15 C 3.473471 4.077891 2.798077 3.716478 0.000000 16 H 3.758335 4.572546 3.802133 4.653314 1.079147 17 O 4.395498 4.265419 1.415557 2.231434 2.973728 18 S 4.071970 4.648571 2.661315 3.697935 1.852054 19 O 3.125259 4.169269 3.519826 4.423827 2.120568 16 17 18 19 16 H 0.000000 17 O 4.051284 0.000000 18 S 2.756173 1.899247 0.000000 19 O 2.711304 2.903342 1.477313 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734491 -0.628090 0.573738 2 6 0 -1.552068 0.472167 0.182241 3 6 0 -2.814407 0.222630 -0.372850 4 1 0 -3.437660 1.076271 -0.665504 5 6 0 0.160548 2.026822 0.909333 6 6 0 0.995575 0.974723 1.299733 7 1 0 0.505957 3.056414 1.048466 8 1 0 1.976540 1.209036 1.737393 9 6 0 -1.232314 -1.926687 0.398889 10 1 0 -0.650858 -2.782379 0.685893 11 1 0 -2.206917 -2.072271 -0.021354 12 1 0 -3.139148 -0.700852 -0.493700 13 6 0 -0.263936 1.512677 -0.768338 14 1 0 -1.097214 2.100370 -1.091024 15 6 0 0.584854 -0.357432 1.132051 16 1 0 0.616476 -0.807239 2.112475 17 8 0 0.682457 0.848009 -1.584646 18 16 0 1.502902 -0.455552 -0.473459 19 8 0 0.883021 -1.794432 -0.398615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3968103 1.2245896 0.9485485 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.8993463832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995916 0.024030 0.021869 -0.084236 Ang= 10.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.280698273130 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 1.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.064188669 -0.051791091 0.040970350 2 6 -0.057280379 0.000768545 -0.092519786 3 6 0.091786198 0.077258170 0.000592435 4 1 0.000745213 -0.010575365 -0.004964959 5 6 0.031368828 -0.049532500 -0.121736941 6 6 0.007384667 0.128098368 0.030082136 7 1 -0.021620228 -0.003746680 0.008184975 8 1 -0.002772324 -0.001530217 0.017104610 9 6 0.036969498 0.041871825 0.011648587 10 1 -0.002301727 -0.005043943 0.000402921 11 1 -0.003414439 -0.006747364 -0.001879661 12 1 -0.031749074 -0.037051623 0.014784613 13 6 -0.000221884 -0.013467006 0.118334351 14 1 0.007826830 0.009998572 -0.027639872 15 6 0.003329639 0.020081161 0.024725664 16 1 0.016758460 -0.034488492 -0.001889949 17 8 -0.000546949 -0.000830798 0.092675350 18 16 -0.012898902 -0.023703182 -0.020494445 19 8 0.000825241 -0.039568381 -0.088380380 ------------------------------------------------------------------- Cartesian Forces: Max 0.128098368 RMS 0.044721734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141142308 RMS 0.030107692 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.53D-01 DEPred=-1.93D-01 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1159D+00 Trust test= 7.94D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01255 0.01614 0.01800 0.01802 0.01851 Eigenvalues --- 0.01883 0.02070 0.02072 0.02222 0.02907 Eigenvalues --- 0.03260 0.03537 0.04055 0.06408 0.06814 Eigenvalues --- 0.07641 0.08573 0.09372 0.10100 0.11150 Eigenvalues --- 0.11804 0.12948 0.14013 0.14572 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.17093 Eigenvalues --- 0.17644 0.19675 0.20693 0.24691 0.33585 Eigenvalues --- 0.33669 0.33687 0.34859 0.37135 0.37199 Eigenvalues --- 0.37230 0.37230 0.37721 0.38292 0.41243 Eigenvalues --- 0.41921 0.44254 0.45793 0.52241 0.84934 Eigenvalues --- 0.98956 RFO step: Lambda=-1.79248527D-01 EMin= 1.25473337D-02 Quartic linear search produced a step of 1.13656. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.11859097 RMS(Int)= 0.01973017 Iteration 2 RMS(Cart)= 0.03069571 RMS(Int)= 0.00380676 Iteration 3 RMS(Cart)= 0.00130010 RMS(Int)= 0.00358277 Iteration 4 RMS(Cart)= 0.00000325 RMS(Int)= 0.00358277 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00358277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69395 0.02642 0.01441 0.05456 0.06745 2.76140 R2 2.64882 -0.04176 0.00064 -0.10981 -0.10917 2.53965 R3 2.75514 0.04180 0.07716 -0.02631 0.04793 2.80307 R4 2.64824 -0.06119 -0.04366 -0.08355 -0.12722 2.52103 R5 3.60811 -0.05548 -0.04059 -0.19667 -0.23551 3.37261 R6 2.07250 -0.00952 -0.00749 -0.01495 -0.02244 2.05006 R7 1.86393 0.04817 0.02716 0.06349 0.09065 1.95458 R8 2.64332 -0.05265 -0.03746 -0.07423 -0.11537 2.52794 R9 2.06899 -0.01391 -0.01095 -0.02181 -0.03277 2.03623 R10 3.41152 -0.07582 -0.07231 -0.22932 -0.29913 3.11239 R11 2.07762 -0.00269 -0.00111 -0.00628 -0.00739 2.07022 R12 2.65333 0.07879 0.06688 0.07825 0.13857 2.79190 R13 2.02886 0.00341 0.00779 -0.00538 0.00241 2.03127 R14 2.02443 0.00320 0.00276 0.00405 0.00681 2.03124 R15 2.02109 0.00000 -0.00104 0.00208 0.00103 2.02212 R16 2.67502 -0.05585 -0.03102 -0.09333 -0.12125 2.55376 R17 2.03929 0.02031 0.01964 0.02138 0.04102 2.08031 R18 3.49987 0.08483 0.15476 -0.04377 0.11075 3.61062 R19 3.58906 -0.01635 -0.00662 -0.07124 -0.07239 3.51667 R20 2.79172 0.01416 0.01657 -0.00388 0.01269 2.80440 A1 2.06813 0.02125 -0.01191 0.10895 0.09796 2.16610 A2 2.07244 -0.00865 -0.00916 -0.01374 -0.02539 2.04705 A3 2.14260 -0.01263 0.02106 -0.09532 -0.07314 2.06945 A4 2.08054 0.01078 -0.00009 0.07203 0.07122 2.15176 A5 1.74204 0.00298 0.00925 0.00293 0.00745 1.74949 A6 2.10313 0.00259 0.00777 -0.01201 -0.00490 2.09823 A7 2.07031 0.00080 -0.00048 0.00511 0.00444 2.07475 A8 2.10809 0.00772 0.00652 0.02074 0.02707 2.13516 A9 2.10477 -0.00856 -0.00607 -0.02601 -0.03228 2.07249 A10 2.07546 -0.00628 -0.00137 0.01114 0.00537 2.08083 A11 1.75740 0.02082 0.01560 0.05250 0.06573 1.82313 A12 2.04890 0.00288 -0.00068 0.01221 0.01142 2.06032 A13 2.07539 0.00260 -0.00159 0.01158 0.01187 2.08726 A14 2.10095 -0.00202 0.00103 -0.00219 -0.00550 2.09545 A15 2.10685 -0.00059 0.00056 -0.00944 -0.00707 2.09978 A16 2.10912 0.00134 0.01223 -0.02486 -0.01275 2.09636 A17 2.09202 0.00622 -0.00045 0.03138 0.03080 2.12282 A18 2.08204 -0.00755 -0.01179 -0.00635 -0.01827 2.06376 A19 1.42141 0.04073 0.02479 0.12426 0.15543 1.57685 A20 1.49475 0.00073 -0.00661 0.05183 0.04208 1.53684 A21 2.07403 -0.00108 0.03032 -0.07697 -0.04767 2.02637 A22 1.88292 0.01350 0.01068 0.03410 0.03574 1.91866 A23 2.10880 -0.02897 -0.03263 -0.03797 -0.07179 2.03701 A24 2.22046 0.00229 0.00393 -0.02292 -0.01879 2.20166 A25 2.07896 -0.01325 -0.02740 0.01276 -0.01534 2.06362 A26 1.87240 0.00086 -0.00562 0.02042 0.01274 1.88514 A27 1.67776 0.00815 0.04323 -0.07693 -0.03651 1.64125 A28 1.85292 0.01140 0.00877 0.03013 0.04221 1.89513 A29 1.57959 0.00249 -0.01327 0.06239 0.04650 1.62609 A30 2.42033 -0.01520 -0.01640 -0.04485 -0.05959 2.36074 A31 1.84803 0.06958 0.07151 0.09308 0.16774 2.01577 A32 1.83039 -0.06850 -0.08116 -0.08135 -0.15916 1.67124 A33 1.36546 0.14114 0.22183 0.12739 0.35023 1.71569 A34 2.06056 -0.01318 -0.00961 -0.04523 -0.03462 2.02594 D1 -0.01012 -0.00412 -0.01131 0.03074 0.02163 0.01151 D2 -2.33795 -0.01872 -0.03038 -0.01063 -0.04027 -2.37822 D3 3.12616 -0.01006 -0.01744 0.00776 -0.01049 3.11567 D4 0.79833 -0.02466 -0.03652 -0.03360 -0.07239 0.72594 D5 -3.13542 -0.00287 0.00699 -0.04658 -0.04074 3.10703 D6 0.00058 -0.00127 0.00062 -0.01056 -0.01108 -0.01051 D7 0.01172 0.00331 0.01338 -0.02293 -0.00840 0.00332 D8 -3.13547 0.00491 0.00701 0.01310 0.02126 -3.11422 D9 0.02895 0.00818 0.03298 -0.02381 0.00816 0.03711 D10 2.13142 0.01501 0.02069 0.04215 0.06479 2.19621 D11 -1.61183 0.00264 0.02677 -0.05415 -0.02281 -1.63465 D12 -3.11820 0.00208 0.02657 -0.04715 -0.02157 -3.13978 D13 -1.01572 0.00891 0.01428 0.01881 0.03505 -0.98067 D14 1.52420 -0.00346 0.02036 -0.07749 -0.05255 1.47166 D15 3.13574 -0.00491 -0.00689 -0.01187 -0.01769 3.11805 D16 0.00018 0.00181 0.00029 0.01819 0.01954 0.01972 D17 -0.98724 0.01422 0.01564 0.05792 0.07250 -0.91474 D18 2.16039 0.02094 0.02282 0.08797 0.10972 2.27012 D19 -1.42155 0.00691 -0.00011 0.03478 0.03160 -1.38995 D20 2.96204 -0.00136 -0.00904 0.02597 0.01253 2.97458 D21 0.68290 -0.00419 -0.02030 0.04788 0.02564 0.70854 D22 2.54772 -0.01301 -0.01459 -0.05929 -0.07428 2.47344 D23 0.64813 -0.02127 -0.02352 -0.06809 -0.09335 0.55478 D24 -1.63102 -0.02410 -0.03478 -0.04618 -0.08024 -1.71126 D25 0.00139 0.00099 0.00118 -0.00356 -0.00205 -0.00065 D26 -3.13866 0.00915 0.00311 0.03077 0.03649 -3.10218 D27 2.26564 0.01865 0.01283 0.06663 0.08078 2.34642 D28 -0.87442 0.02681 0.01476 0.10096 0.11932 -0.75511 D29 1.44855 0.00570 0.01765 -0.04543 -0.02815 1.42039 D30 2.88969 0.01791 0.01686 0.04621 0.06757 2.95726 D31 -0.62076 -0.01292 -0.02887 -0.02343 -0.04817 -0.66892 D32 -2.55358 0.01700 0.02843 0.02220 0.04914 -2.50444 D33 -1.11243 0.02921 0.02764 0.11384 0.14486 -0.96757 D34 1.66030 -0.00162 -0.01809 0.04420 0.02912 1.68942 D35 -0.02368 -0.01475 -0.02708 -0.02435 -0.05086 -0.07454 D36 -2.13599 -0.01637 -0.00817 -0.08490 -0.09267 -2.22866 D37 1.67457 -0.00506 0.01306 -0.07650 -0.06834 1.60623 D38 3.11948 -0.00645 -0.02511 0.01059 -0.01207 3.10741 D39 1.00716 -0.00807 -0.00620 -0.04996 -0.05388 0.95329 D40 -1.46546 0.00324 0.01503 -0.04156 -0.02955 -1.49500 D41 -0.92681 -0.00518 0.00332 -0.02263 -0.01880 -0.94561 D42 0.77503 0.02974 0.03697 0.06613 0.10707 0.88210 D43 -2.81207 -0.00711 -0.01913 -0.00633 -0.02064 -2.83271 D44 1.00526 0.01084 -0.00851 0.08580 0.06900 1.07427 D45 -1.02320 -0.00971 -0.05697 0.09994 0.04732 -0.97588 D46 -1.07800 0.02330 0.01759 0.07037 0.08205 -0.99596 D47 -3.10647 0.00276 -0.03087 0.08450 0.06037 -3.04611 D48 -3.09508 0.01018 0.02983 -0.03229 -0.00603 -3.10110 D49 1.15964 -0.01037 -0.01863 -0.01816 -0.02771 1.13193 D50 0.08238 -0.01514 -0.01506 -0.05550 -0.06806 0.01432 D51 1.55554 0.10991 0.19934 0.04026 0.24207 1.79761 Item Value Threshold Converged? Maximum Force 0.141142 0.000450 NO RMS Force 0.030108 0.000300 NO Maximum Displacement 0.805956 0.001800 NO RMS Displacement 0.135471 0.001200 NO Predicted change in Energy=-1.655545D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493821 1.037293 0.067415 2 6 0 -0.219055 2.310459 -0.011084 3 6 0 -1.549282 2.403531 -0.050804 4 1 0 -2.004747 3.387484 -0.086538 5 6 0 1.893695 3.521309 -0.070464 6 6 0 2.631300 2.411041 0.042520 7 1 0 2.387400 4.477447 -0.126276 8 1 0 3.723572 2.488302 0.076060 9 6 0 -0.109022 -0.163528 0.094720 10 1 0 0.480092 -1.062227 0.121099 11 1 0 -1.179478 -0.257572 0.068988 12 1 0 -2.163463 1.572260 -0.010994 13 6 0 0.777339 3.157569 -1.225488 14 1 0 0.025424 3.918208 -1.258441 15 6 0 1.976305 1.087049 0.070289 16 1 0 2.333608 0.537367 0.954633 17 8 0 1.203733 2.412482 -2.269181 18 16 0 2.122265 0.857351 -1.820888 19 8 0 1.358698 -0.409345 -1.942455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461269 0.000000 3 C 2.460661 1.334070 0.000000 4 H 3.433648 2.086713 1.084845 0.000000 5 C 2.854644 2.435856 3.619932 3.900772 0.000000 6 C 2.540988 2.852633 4.181630 4.739518 1.337730 7 H 3.931643 3.391565 4.450201 4.525545 1.077525 8 H 3.540734 3.947598 5.275062 5.800742 2.106424 9 C 1.343925 2.478692 2.947086 4.029430 4.197164 10 H 2.100251 3.446925 4.019874 5.100732 4.800393 11 H 2.115799 2.742919 2.689344 3.740547 4.872759 12 H 2.711733 2.079822 1.034318 1.823715 4.501429 13 C 2.499511 1.784706 2.713232 3.014975 1.647008 14 H 3.205770 2.049518 2.496465 2.403460 2.249278 15 C 1.483322 2.514550 3.765309 4.600584 2.439725 16 H 2.102831 3.254621 4.423834 5.294198 3.185633 17 O 2.802642 2.670906 3.535587 4.001113 2.557323 18 S 2.499980 3.296770 4.359373 5.142156 3.195762 19 O 2.623043 3.690099 4.466202 5.401213 4.386412 6 7 8 9 10 6 C 0.000000 7 H 2.087586 0.000000 8 H 1.095515 2.404785 0.000000 9 C 3.760384 5.274429 4.660615 0.000000 10 H 4.086252 5.864043 4.809205 1.074901 0.000000 11 H 4.652335 5.931370 5.619588 1.074887 1.845090 12 H 4.867871 5.400348 5.958515 2.691628 3.734482 13 C 2.366922 2.354281 3.289716 3.682156 4.439407 14 H 3.279427 2.678334 4.183518 4.302288 5.187926 15 C 1.477411 3.420883 2.239752 2.431692 2.619278 16 H 2.105047 4.086012 2.551478 2.682750 2.586310 17 O 2.716967 3.202684 3.443181 3.734592 4.279100 18 S 2.478983 4.005883 2.970286 3.112939 3.186350 19 O 3.676169 5.313894 4.250105 2.522838 2.335906 11 12 13 14 15 11 H 0.000000 12 H 2.079161 0.000000 13 C 4.143427 3.554789 0.000000 14 H 4.544336 3.442503 1.070062 0.000000 15 C 3.430302 4.168899 2.720958 3.686044 0.000000 16 H 3.709187 4.714562 3.747047 4.653547 1.100855 17 O 4.275034 4.140458 1.351392 2.162687 2.797635 18 S 3.964365 4.706833 2.730262 3.752589 1.910658 19 O 3.242110 4.479165 3.684413 4.579651 2.582977 16 17 18 19 16 H 0.000000 17 O 3.896878 0.000000 18 S 2.801888 1.860941 0.000000 19 O 3.199974 2.844903 1.484026 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422730 -0.858744 0.664588 2 6 0 -1.639341 -0.280952 0.097738 3 6 0 -2.608556 -1.012300 -0.454981 4 1 0 -3.492113 -0.510130 -0.834510 5 6 0 -0.850483 1.963340 0.621427 6 6 0 0.273537 1.525656 1.199816 7 1 0 -1.045591 3.022440 0.585360 8 1 0 0.978500 2.247225 1.627039 9 6 0 -0.148333 -2.174295 0.677442 10 1 0 0.782295 -2.527131 1.083461 11 1 0 -0.831313 -2.896584 0.268519 12 1 0 -2.564774 -2.044663 -0.501062 13 6 0 -0.949526 1.109348 -0.783395 14 1 0 -1.910069 1.255042 -1.231907 15 6 0 0.583799 0.081275 1.215504 16 1 0 0.799374 -0.219997 2.252154 17 8 0 0.210071 0.881757 -1.438986 18 16 0 1.586859 0.171099 -0.408201 19 8 0 1.847898 -1.279728 -0.579348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4117216 1.2055579 0.9253000 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.2263404261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970054 0.044311 0.008408 -0.238666 Ang= 28.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122887950317 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016126885 -0.002317980 0.028257082 2 6 0.021177054 -0.022731275 -0.084822296 3 6 0.021443599 0.036611205 0.007693821 4 1 -0.006318465 -0.003566249 -0.006740835 5 6 0.003994824 -0.009198893 -0.101074519 6 6 0.012949056 0.007862990 0.027197554 7 1 -0.014200030 0.008782955 0.010354225 8 1 -0.001897001 -0.006204436 0.016668946 9 6 0.001672183 0.006071309 0.005505523 10 1 -0.003617113 -0.008300900 -0.000034212 11 1 -0.002070026 -0.005312710 -0.000625358 12 1 -0.019256752 -0.015119871 0.013606764 13 6 -0.023030296 0.008261717 0.139606280 14 1 0.004531656 0.016647275 -0.032758727 15 6 0.008704154 0.021640622 -0.018153653 16 1 0.011302237 -0.016125088 -0.012697645 17 8 0.007035650 -0.019851993 0.017963524 18 16 -0.019675391 -0.017474153 0.007312812 19 8 0.013381546 0.020325475 -0.017259284 ------------------------------------------------------------------- Cartesian Forces: Max 0.139606280 RMS 0.029447222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047880643 RMS 0.011848769 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.58D-01 DEPred=-1.66D-01 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 8.56D-01 DXNew= 8.4853D-01 2.5693D+00 Trust test= 9.53D-01 RLast= 8.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01279 0.01506 0.01771 0.01796 0.01809 Eigenvalues --- 0.01896 0.02071 0.02085 0.02223 0.02682 Eigenvalues --- 0.03087 0.04000 0.04396 0.06311 0.06646 Eigenvalues --- 0.07898 0.08481 0.09822 0.10386 0.11182 Eigenvalues --- 0.11804 0.12978 0.14320 0.15580 0.15944 Eigenvalues --- 0.15996 0.16000 0.16014 0.16362 0.17230 Eigenvalues --- 0.18000 0.19653 0.20938 0.26368 0.33660 Eigenvalues --- 0.33682 0.33711 0.35065 0.37069 0.37160 Eigenvalues --- 0.37230 0.37253 0.37511 0.39530 0.41810 Eigenvalues --- 0.43107 0.45528 0.48081 0.52106 0.70211 Eigenvalues --- 0.90400 RFO step: Lambda=-8.93717280D-02 EMin= 1.27937584D-02 Quartic linear search produced a step of 0.62560. Iteration 1 RMS(Cart)= 0.08399363 RMS(Int)= 0.02676172 Iteration 2 RMS(Cart)= 0.03640597 RMS(Int)= 0.00630343 Iteration 3 RMS(Cart)= 0.00060338 RMS(Int)= 0.00628905 Iteration 4 RMS(Cart)= 0.00000453 RMS(Int)= 0.00628904 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00628904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76140 0.00413 0.04220 -0.01386 0.03050 2.79190 R2 2.53965 0.00864 -0.06830 0.06420 -0.00410 2.53555 R3 2.80307 0.01962 0.02999 0.03078 0.05612 2.85919 R4 2.52103 0.00494 -0.07959 0.06662 -0.01297 2.50806 R5 3.37261 -0.04026 -0.14733 -0.19907 -0.34105 3.03155 R6 2.05006 -0.00036 -0.01404 0.00826 -0.00578 2.04428 R7 1.95458 0.02411 0.05671 0.02215 0.07887 2.03344 R8 2.52794 0.01197 -0.07218 0.08610 0.01111 2.53906 R9 2.03623 0.00075 -0.02050 0.01650 -0.00400 2.03222 R10 3.11239 -0.04788 -0.18713 -0.18639 -0.36648 2.74592 R11 2.07022 -0.00182 -0.00463 -0.00340 -0.00802 2.06220 R12 2.79190 0.00911 0.08669 -0.03074 0.04542 2.83733 R13 2.03127 0.00496 0.00151 0.01398 0.01549 2.04676 R14 2.03124 0.00254 0.00426 0.00525 0.00951 2.04075 R15 2.02212 0.00966 0.00065 0.03076 0.03141 2.05353 R16 2.55376 0.00035 -0.07586 0.04997 -0.02484 2.52892 R17 2.08031 0.00152 0.02566 -0.01304 0.01263 2.09294 R18 3.61062 0.00061 0.06928 -0.07408 -0.00489 3.60573 R19 3.51667 -0.01251 -0.04529 -0.05040 -0.09382 3.42284 R20 2.80440 -0.02282 0.00794 -0.04004 -0.03211 2.77230 A1 2.16610 -0.00006 0.06129 -0.03019 0.03284 2.19893 A2 2.04705 -0.00526 -0.01589 -0.02087 -0.04196 2.00508 A3 2.06945 0.00518 -0.04576 0.05021 0.00664 2.07610 A4 2.15176 -0.00156 0.04455 0.00419 0.03949 2.19125 A5 1.74949 0.00873 0.00466 0.06452 0.06330 1.81278 A6 2.09823 0.00427 -0.00307 0.03296 0.02059 2.11881 A7 2.07475 0.00624 0.00278 0.03531 0.03747 2.11222 A8 2.13516 0.00241 0.01693 0.00181 0.01812 2.15328 A9 2.07249 -0.00881 -0.02019 -0.03862 -0.05944 2.01305 A10 2.08083 0.00120 0.00336 0.05749 0.04658 2.12741 A11 1.82313 0.01150 0.04112 0.06357 0.09921 1.92235 A12 2.06032 0.00258 0.00715 0.01798 0.01134 2.07166 A13 2.08726 0.00953 0.00743 0.04380 0.05710 2.14435 A14 2.09545 -0.00472 -0.00344 -0.00969 -0.02686 2.06860 A15 2.09978 -0.00503 -0.00442 -0.03548 -0.03430 2.06548 A16 2.09636 0.00681 -0.00798 0.04134 0.03323 2.12959 A17 2.12282 0.00176 0.01927 -0.00099 0.01815 2.14097 A18 2.06376 -0.00858 -0.01143 -0.04040 -0.05197 2.01180 A19 1.57685 0.02789 0.09724 0.11615 0.21894 1.79579 A20 1.53684 0.01272 0.02633 0.12145 0.13708 1.67391 A21 2.02637 -0.01117 -0.02982 -0.04330 -0.07053 1.95584 A22 1.91866 0.01140 0.02236 0.05399 0.03956 1.95822 A23 2.03701 -0.01780 -0.04491 -0.06838 -0.11438 1.92263 A24 2.20166 -0.00530 -0.01176 -0.07042 -0.08439 2.11728 A25 2.06362 0.00062 -0.00960 0.01569 -0.00375 2.05987 A26 1.88514 0.00180 0.00797 0.00878 0.01598 1.90112 A27 1.64125 0.00022 -0.02284 0.00915 -0.01364 1.62762 A28 1.89513 0.00362 0.02641 0.00497 0.03730 1.93243 A29 1.62609 -0.00132 0.02909 -0.00692 0.02085 1.64694 A30 2.36074 -0.00572 -0.03728 -0.03005 -0.06801 2.29273 A31 2.01577 0.02149 0.10494 0.01234 0.11724 2.13301 A32 1.67124 -0.01503 -0.09957 0.00125 -0.09418 1.57705 A33 1.71569 0.02891 0.21911 -0.03092 0.18720 1.90289 A34 2.02594 -0.00404 -0.02166 -0.02527 -0.03066 1.99528 D1 0.01151 0.00459 0.01353 0.08226 0.09852 0.11003 D2 -2.37822 -0.01054 -0.02519 -0.04696 -0.07239 -2.45061 D3 3.11567 0.00014 -0.00656 0.05634 0.05039 -3.11712 D4 0.72594 -0.01500 -0.04529 -0.07289 -0.12051 0.60543 D5 3.10703 -0.00247 -0.02549 -0.01448 -0.04143 3.06560 D6 -0.01051 -0.00179 -0.00693 -0.01123 -0.01963 -0.03013 D7 0.00332 0.00225 -0.00526 0.01320 0.00940 0.01272 D8 -3.11422 0.00293 0.01330 0.01645 0.03120 -3.08301 D9 0.03711 0.00435 0.00511 0.06201 0.06682 0.10392 D10 2.19621 0.01130 0.04053 0.08810 0.12975 2.32596 D11 -1.63465 0.00567 -0.01427 0.06295 0.05092 -1.58372 D12 -3.13978 0.00005 -0.01350 0.03589 0.02300 -3.11677 D13 -0.98067 0.00700 0.02193 0.06197 0.08594 -0.89474 D14 1.47166 0.00137 -0.03287 0.03682 0.00711 1.47877 D15 3.11805 -0.00333 -0.01107 -0.01047 -0.02097 3.09708 D16 0.01972 0.00116 0.01222 0.03131 0.04405 0.06378 D17 -0.91474 0.01558 0.04535 0.15123 0.19607 -0.71867 D18 2.27012 0.02007 0.06864 0.19301 0.26109 2.53120 D19 -1.38995 0.00712 0.01977 0.05358 0.07735 -1.31260 D20 2.97458 -0.00326 0.00784 0.00421 -0.00089 2.97368 D21 0.70854 -0.00073 0.01604 0.02845 0.04374 0.75228 D22 2.47344 -0.00404 -0.04647 -0.05359 -0.09392 2.37952 D23 0.55478 -0.01442 -0.05840 -0.10296 -0.17216 0.38262 D24 -1.71126 -0.01189 -0.05020 -0.07872 -0.12753 -1.83879 D25 -0.00065 -0.00134 -0.00128 -0.03131 -0.03547 -0.03613 D26 -3.10218 0.00538 0.02283 0.00857 0.03096 -3.07122 D27 2.34642 0.01546 0.05054 0.11329 0.16848 2.51490 D28 -0.75511 0.02217 0.07464 0.15318 0.23492 -0.52018 D29 1.42039 -0.01189 -0.01761 -0.11208 -0.13769 1.28270 D30 2.95726 0.01168 0.04227 0.05890 0.10519 3.06245 D31 -0.66892 -0.00998 -0.03013 -0.10954 -0.13641 -0.80533 D32 -2.50444 0.00383 0.03074 0.05179 0.07633 -2.42811 D33 -0.96757 0.02740 0.09062 0.22276 0.31921 -0.64836 D34 1.68942 0.00574 0.01822 0.05432 0.07762 1.76704 D35 -0.07454 -0.00931 -0.03182 -0.10300 -0.13244 -0.20698 D36 -2.22866 -0.01537 -0.05798 -0.13117 -0.18531 -2.41398 D37 1.60623 -0.00971 -0.04275 -0.09454 -0.13710 1.46913 D38 3.10741 -0.00288 -0.00755 -0.06467 -0.07117 3.03624 D39 0.95329 -0.00894 -0.03371 -0.09284 -0.12404 0.82924 D40 -1.49500 -0.00329 -0.01848 -0.05620 -0.07583 -1.57083 D41 -0.94561 -0.00517 -0.01176 -0.03387 -0.04885 -0.99446 D42 0.88210 0.01216 0.06698 0.04405 0.11145 0.99356 D43 -2.83271 -0.00924 -0.01291 -0.11664 -0.11858 -2.95129 D44 1.07427 0.00008 0.04317 -0.01756 0.01591 1.09018 D45 -0.97588 0.00201 0.02960 0.01401 0.04209 -0.93379 D46 -0.99596 -0.00042 0.05133 -0.03354 0.01892 -0.97703 D47 -3.04611 0.00152 0.03777 -0.00197 0.04511 -3.00100 D48 -3.10110 -0.00072 -0.00377 -0.01310 -0.01709 -3.11820 D49 1.13193 0.00121 -0.01734 0.01847 0.00909 1.14102 D50 0.01432 -0.00205 -0.04258 0.01598 -0.02530 -0.01098 D51 1.79761 0.02200 0.15144 -0.02367 0.13113 1.92874 Item Value Threshold Converged? Maximum Force 0.047881 0.000450 NO RMS Force 0.011849 0.000300 NO Maximum Displacement 0.448932 0.001800 NO RMS Displacement 0.096570 0.001200 NO Predicted change in Energy=-7.865651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486481 1.000736 0.079633 2 6 0 -0.205385 2.296249 -0.080699 3 6 0 -1.520778 2.472788 -0.088489 4 1 0 -1.949988 3.462390 -0.170504 5 6 0 1.854233 3.509008 -0.191632 6 6 0 2.630273 2.443702 0.069467 7 1 0 2.261248 4.500519 -0.279625 8 1 0 3.714303 2.512297 0.174556 9 6 0 -0.099010 -0.205763 0.122880 10 1 0 0.476575 -1.121862 0.173515 11 1 0 -1.169602 -0.336446 0.068273 12 1 0 -2.225749 1.677623 0.080681 13 6 0 0.755116 3.126206 -1.061594 14 1 0 0.061237 3.945169 -1.231042 15 6 0 1.997287 1.082299 0.085515 16 1 0 2.386317 0.479205 0.929061 17 8 0 1.207676 2.377326 -2.074152 18 16 0 2.126239 0.840011 -1.802713 19 8 0 1.395730 -0.374975 -2.180020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477410 0.000000 3 C 2.494853 1.327209 0.000000 4 H 3.472562 2.100378 1.081785 0.000000 5 C 2.869801 2.392721 3.532009 3.804564 0.000000 6 C 2.584202 2.843458 4.154157 4.698308 1.343610 7 H 3.940476 3.314009 4.295573 4.338678 1.075407 8 H 3.565482 3.933928 5.241834 5.753776 2.141819 9 C 1.341756 2.512534 3.039858 4.119167 4.208753 10 H 2.124697 3.494736 4.120628 5.198262 4.845228 11 H 2.128566 2.807666 2.835435 3.885507 4.898841 12 H 2.795419 2.119106 1.076052 1.823329 4.480443 13 C 2.427383 1.604228 2.559997 2.867865 1.453076 14 H 3.250906 2.028131 2.444608 2.324401 2.117887 15 C 1.513017 2.520529 3.786887 4.616422 2.446669 16 H 2.145437 3.322376 4.502796 5.376985 3.273953 17 O 2.655920 2.444825 3.375861 3.843446 2.289678 18 S 2.501572 3.243830 4.348018 5.114353 3.129396 19 O 2.797382 3.755817 4.581515 5.473331 4.387396 6 7 8 9 10 6 C 0.000000 7 H 2.118618 0.000000 8 H 1.091270 2.504132 0.000000 9 C 3.804143 5.280334 4.683148 0.000000 10 H 4.166833 5.916213 4.867237 1.083097 0.000000 11 H 4.708320 5.940370 5.655012 1.079920 1.826980 12 H 4.916091 5.313352 5.999142 2.841117 3.892081 13 C 2.293758 2.183723 3.265232 3.637929 4.432738 14 H 3.247410 2.460418 4.168179 4.369099 5.274476 15 C 1.501449 3.447786 2.236284 2.460683 2.679298 16 H 2.158163 4.200897 2.542890 2.701103 2.604108 17 O 2.573576 2.972926 3.370176 3.634106 4.222657 18 S 2.516135 3.967032 3.037775 3.123025 3.236636 19 O 3.811723 5.303873 4.388183 2.750678 2.634732 11 12 13 14 15 11 H 0.000000 12 H 2.274219 0.000000 13 C 4.119599 3.505530 0.000000 14 H 4.640626 3.477454 1.086684 0.000000 15 C 3.470205 4.264794 2.652621 3.698329 0.000000 16 H 3.748440 4.840155 3.691901 4.699463 1.107537 17 O 4.195950 4.113550 1.338247 2.117378 2.639079 18 S 3.968275 4.815451 2.766933 3.772671 1.908071 19 O 3.411339 4.736986 3.730889 4.620073 2.760103 16 17 18 19 16 H 0.000000 17 O 3.743173 0.000000 18 S 2.767745 1.811291 0.000000 19 O 3.373021 2.760749 1.467036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345331 -0.905158 0.698161 2 6 0 -1.570464 -0.407385 0.039365 3 6 0 -2.529056 -1.164100 -0.480221 4 1 0 -3.417227 -0.721232 -0.910663 5 6 0 -0.990437 1.879213 0.439554 6 6 0 0.098429 1.595803 1.173950 7 1 0 -1.339194 2.887743 0.306384 8 1 0 0.709317 2.365479 1.648591 9 6 0 0.046591 -2.186417 0.769437 10 1 0 0.993682 -2.473564 1.209511 11 1 0 -0.535454 -2.997775 0.358158 12 1 0 -2.532606 -2.238511 -0.420930 13 6 0 -1.099294 0.950674 -0.672829 14 1 0 -2.011546 1.099660 -1.244214 15 6 0 0.571632 0.172164 1.234612 16 1 0 0.876430 -0.095880 2.265091 17 8 0 0.086394 0.815471 -1.278443 18 16 0 1.570406 0.281953 -0.387465 19 8 0 2.043316 -1.058712 -0.749641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4585996 1.2012178 0.9230570 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.7943021439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998958 0.007366 -0.001051 -0.045032 Ang= 5.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.491908083805E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003724089 -0.002709695 0.024783204 2 6 0.012986790 -0.034871200 -0.050829366 3 6 -0.003096857 0.010897912 0.014815869 4 1 -0.004397852 -0.001902245 -0.007046846 5 6 0.062351533 0.008264670 -0.014548079 6 6 0.008500573 -0.006957298 0.024534827 7 1 -0.002870651 0.009737826 0.010676474 8 1 -0.003923338 -0.001699472 0.013503594 9 6 0.000782858 0.005827927 0.002894862 10 1 -0.003247880 -0.001290660 0.000375340 11 1 0.000345005 -0.001906586 0.000277905 12 1 -0.002643477 0.000628309 0.008116688 13 6 -0.075659895 0.015776450 0.082341075 14 1 0.001470446 0.015360377 -0.033763789 15 6 -0.001369080 0.012586388 -0.014628818 16 1 0.006661504 -0.007003168 -0.014886937 17 8 0.011526118 -0.036714027 -0.055285767 18 16 -0.011261903 0.000583282 0.006149383 19 8 0.007570196 0.015391211 0.002520381 ------------------------------------------------------------------- Cartesian Forces: Max 0.082341075 RMS 0.023051499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053776203 RMS 0.010107883 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.37D-02 DEPred=-7.87D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1537D+00 Trust test= 9.37D-01 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01202 0.01245 0.01507 0.01777 0.01843 Eigenvalues --- 0.01905 0.02073 0.02085 0.02166 0.02281 Eigenvalues --- 0.02730 0.04565 0.04733 0.06021 0.06313 Eigenvalues --- 0.07390 0.07889 0.09560 0.10369 0.12240 Eigenvalues --- 0.12817 0.14101 0.15366 0.15950 0.15995 Eigenvalues --- 0.16000 0.16143 0.16360 0.17950 0.18754 Eigenvalues --- 0.20363 0.20811 0.21731 0.26131 0.33652 Eigenvalues --- 0.33676 0.33733 0.35153 0.36889 0.37190 Eigenvalues --- 0.37231 0.37255 0.38362 0.40440 0.42356 Eigenvalues --- 0.45006 0.46257 0.47844 0.51961 0.69172 Eigenvalues --- 0.90308 RFO step: Lambda=-5.53089999D-02 EMin= 1.20153366D-02 Quartic linear search produced a step of 0.13958. Iteration 1 RMS(Cart)= 0.06733648 RMS(Int)= 0.00511084 Iteration 2 RMS(Cart)= 0.00410666 RMS(Int)= 0.00293090 Iteration 3 RMS(Cart)= 0.00003129 RMS(Int)= 0.00293076 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00293076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79190 -0.00179 0.00426 0.00207 0.00847 2.80037 R2 2.53555 -0.00133 -0.00057 -0.01282 -0.01339 2.52216 R3 2.85919 0.00739 0.00783 0.01088 0.01853 2.87772 R4 2.50806 0.01123 -0.00181 0.01479 0.01298 2.52104 R5 3.03155 -0.00110 -0.04761 -0.04523 -0.09254 2.93901 R6 2.04428 0.00054 -0.00081 -0.00028 -0.00108 2.04319 R7 2.03344 0.00254 0.01101 0.01237 0.02338 2.05682 R8 2.53906 0.00738 0.00155 0.00831 0.00897 2.54802 R9 2.03222 0.00702 -0.00056 0.01438 0.01382 2.04604 R10 2.74592 0.05378 -0.05115 0.23881 0.18997 2.93588 R11 2.06220 -0.00270 -0.00112 -0.00726 -0.00838 2.05382 R12 2.83733 0.00138 0.00634 0.00717 0.01115 2.84848 R13 2.04676 -0.00062 0.00216 -0.00141 0.00075 2.04751 R14 2.04075 -0.00013 0.00133 0.00045 0.00178 2.04254 R15 2.05353 0.01590 0.00438 0.03577 0.04015 2.09369 R16 2.52892 0.05249 -0.00347 0.09575 0.09176 2.62068 R17 2.09294 -0.00519 0.00176 -0.00912 -0.00735 2.08559 R18 3.60573 -0.00105 -0.00068 -0.00949 -0.01013 3.59560 R19 3.42284 -0.01034 -0.01310 -0.04561 -0.05958 3.36327 R20 2.77230 -0.01716 -0.00448 -0.02016 -0.02464 2.74765 A1 2.19893 -0.00670 0.00458 -0.01001 -0.00524 2.19369 A2 2.00508 0.00180 -0.00586 0.00660 0.00022 2.00531 A3 2.07610 0.00475 0.00093 0.00151 0.00221 2.07831 A4 2.19125 -0.00395 0.00551 0.00874 0.00762 2.19886 A5 1.81278 0.00520 0.00884 0.03482 0.03972 1.85250 A6 2.11881 0.00437 0.00287 0.02858 0.02681 2.14563 A7 2.11222 0.00514 0.00523 0.02321 0.02836 2.14057 A8 2.15328 -0.00103 0.00253 -0.00136 0.00109 2.15436 A9 2.01305 -0.00411 -0.00830 -0.02227 -0.03065 1.98240 A10 2.12741 0.00168 0.00650 0.02533 0.02567 2.15308 A11 1.92235 -0.00306 0.01385 0.01048 0.01860 1.94094 A12 2.07166 0.00753 0.00158 0.04333 0.03731 2.10897 A13 2.14435 0.00271 0.00797 0.01325 0.02278 2.16713 A14 2.06860 0.00028 -0.00375 -0.00155 -0.00981 2.05878 A15 2.06548 -0.00314 -0.00479 -0.01418 -0.01680 2.04868 A16 2.12959 0.00338 0.00464 0.01252 0.01715 2.14674 A17 2.14097 0.00031 0.00253 0.00551 0.00804 2.14901 A18 2.01180 -0.00367 -0.00725 -0.01793 -0.02519 1.98661 A19 1.79579 0.00248 0.03056 0.04752 0.07508 1.87087 A20 1.67391 0.01569 0.01913 0.12138 0.13499 1.80890 A21 1.95584 -0.00336 -0.00984 -0.02944 -0.03764 1.91820 A22 1.95822 0.00868 0.00552 0.05198 0.03884 1.99706 A23 1.92263 -0.00548 -0.01597 -0.04787 -0.06337 1.85926 A24 2.11728 -0.01325 -0.01178 -0.10018 -0.11230 2.00498 A25 2.05987 0.00698 -0.00052 0.03924 0.03487 2.09474 A26 1.90112 0.00143 0.00223 0.00016 0.00218 1.90330 A27 1.62762 -0.00146 -0.00190 0.00227 0.00112 1.62874 A28 1.93243 -0.00707 0.00521 -0.02652 -0.01933 1.91310 A29 1.64694 0.00804 0.00291 0.04048 0.04253 1.68947 A30 2.29273 -0.00546 -0.00949 -0.04284 -0.05310 2.23963 A31 2.13301 -0.01514 0.01637 -0.02704 -0.01109 2.12192 A32 1.57705 0.01416 -0.01315 0.03832 0.02497 1.60202 A33 1.90289 -0.00011 0.02613 0.03343 0.06016 1.96305 A34 1.99528 -0.00825 -0.00428 -0.03106 -0.03603 1.95925 D1 0.11003 0.00868 0.01375 0.09288 0.10560 0.21563 D2 -2.45061 -0.00255 -0.01010 -0.03526 -0.04697 -2.49758 D3 -3.11712 0.00687 0.00703 0.06680 0.07310 -3.04402 D4 0.60543 -0.00437 -0.01682 -0.06133 -0.07947 0.52596 D5 3.06560 -0.00063 -0.00578 -0.01219 -0.01792 3.04768 D6 -0.03013 -0.00120 -0.00274 -0.01463 -0.01733 -0.04746 D7 0.01272 0.00141 0.00131 0.01465 0.01592 0.02864 D8 -3.08301 0.00084 0.00436 0.01221 0.01651 -3.06650 D9 0.10392 0.01230 0.00933 0.11168 0.11984 0.22376 D10 2.32596 0.00952 0.01811 0.10732 0.12421 2.45017 D11 -1.58372 0.00310 0.00711 0.05963 0.06537 -1.51836 D12 -3.11677 0.01003 0.00321 0.08694 0.08926 -3.02752 D13 -0.89474 0.00725 0.01200 0.08258 0.09363 -0.80110 D14 1.47877 0.00083 0.00099 0.03490 0.03479 1.51356 D15 3.09708 0.00020 -0.00293 0.00719 0.00451 3.10159 D16 0.06378 0.00036 0.00615 0.01335 0.01973 0.08351 D17 -0.71867 0.01278 0.02737 0.15607 0.18321 -0.53547 D18 2.53120 0.01293 0.03644 0.16223 0.19844 2.72964 D19 -1.31260 0.01070 0.01080 0.09149 0.10660 -1.20600 D20 2.97368 -0.00362 -0.00012 -0.00956 -0.01471 2.95898 D21 0.75228 0.00406 0.00611 0.04865 0.05562 0.80789 D22 2.37952 0.00356 -0.01311 -0.02143 -0.03188 2.34765 D23 0.38262 -0.01076 -0.02403 -0.12249 -0.15318 0.22944 D24 -1.83879 -0.00307 -0.01780 -0.06428 -0.08285 -1.92164 D25 -0.03613 -0.00222 -0.00495 -0.03556 -0.04258 -0.07871 D26 -3.07122 -0.00026 0.00432 -0.00706 -0.00460 -3.07582 D27 2.51490 0.01024 0.02352 0.10770 0.12967 2.64458 D28 -0.52018 0.01219 0.03279 0.13620 0.16766 -0.35253 D29 1.28270 -0.01247 -0.01922 -0.11218 -0.13676 1.14594 D30 3.06245 0.00914 0.01468 0.06335 0.07857 3.14102 D31 -0.80533 -0.00733 -0.01904 -0.08153 -0.10153 -0.90686 D32 -2.42811 -0.00255 0.01065 0.01947 0.02626 -2.40185 D33 -0.64836 0.01906 0.04456 0.19500 0.24159 -0.40677 D34 1.76704 0.00259 0.01083 0.05012 0.06149 1.82853 D35 -0.20698 -0.00768 -0.01849 -0.10856 -0.12838 -0.33536 D36 -2.41398 -0.00909 -0.02587 -0.11771 -0.14330 -2.55728 D37 1.46913 -0.00405 -0.01914 -0.07876 -0.09702 1.37211 D38 3.03624 -0.00616 -0.00993 -0.08303 -0.09544 2.94080 D39 0.82924 -0.00758 -0.01731 -0.09217 -0.11037 0.71888 D40 -1.57083 -0.00253 -0.01058 -0.05322 -0.06408 -1.63492 D41 -0.99446 0.00116 -0.00682 -0.02039 -0.02857 -1.02303 D42 0.99356 -0.00108 0.01556 -0.00827 0.00466 0.99822 D43 -2.95129 -0.00828 -0.01655 -0.09221 -0.10303 -3.05432 D44 1.09018 -0.00090 0.00222 -0.01073 -0.01073 1.07945 D45 -0.93379 0.00249 0.00588 0.00191 0.00567 -0.92812 D46 -0.97703 -0.00862 0.00264 -0.05486 -0.05137 -1.02840 D47 -3.00100 -0.00523 0.00630 -0.04222 -0.03497 -3.03597 D48 -3.11820 -0.00335 -0.00239 -0.03174 -0.03383 3.13116 D49 1.14102 0.00004 0.00127 -0.01909 -0.01743 1.12359 D50 -0.01098 -0.00193 -0.00353 0.00873 0.00536 -0.00562 D51 1.92874 0.00335 0.01830 0.05894 0.07654 2.00528 Item Value Threshold Converged? Maximum Force 0.053776 0.000450 NO RMS Force 0.010108 0.000300 NO Maximum Displacement 0.267625 0.001800 NO RMS Displacement 0.066792 0.001200 NO Predicted change in Energy=-4.357555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477579 0.995240 0.077001 2 6 0 -0.232799 2.275353 -0.152504 3 6 0 -1.552043 2.462501 -0.086661 4 1 0 -2.011610 3.430750 -0.229176 5 6 0 1.932934 3.527536 -0.203533 6 6 0 2.664657 2.445011 0.129313 7 1 0 2.339196 4.530166 -0.247838 8 1 0 3.735539 2.465296 0.313729 9 6 0 -0.093098 -0.208702 0.155681 10 1 0 0.475729 -1.126961 0.240549 11 1 0 -1.161699 -0.360758 0.098777 12 1 0 -2.252804 1.689107 0.222302 13 6 0 0.698311 3.130075 -1.058761 14 1 0 0.057811 3.981700 -1.362087 15 6 0 1.997117 1.094892 0.068702 16 1 0 2.405148 0.443993 0.861087 17 8 0 1.176370 2.357481 -2.106515 18 16 0 2.111905 0.871307 -1.817335 19 8 0 1.413963 -0.317505 -2.279620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481890 0.000000 3 C 2.509782 1.334077 0.000000 4 H 3.495929 2.122496 1.081212 0.000000 5 C 2.934157 2.502192 3.645959 3.945814 0.000000 6 C 2.624477 2.916069 4.222264 4.792460 1.348357 7 H 4.008346 3.421759 4.409417 4.487603 1.082719 8 H 3.582095 4.000145 5.302720 5.852911 2.155296 9 C 1.334669 2.506995 3.053289 4.132121 4.265362 10 H 2.128494 3.497462 4.135596 5.213466 4.897447 11 H 2.127543 2.806256 2.856142 3.899415 4.978651 12 H 2.820914 2.136488 1.088422 1.815304 4.591465 13 C 2.428209 1.555256 2.540615 2.849963 1.553603 14 H 3.341574 2.111674 2.554663 2.422713 2.250465 15 C 1.522824 2.532774 3.806708 4.649178 2.448670 16 H 2.152715 3.367493 4.542241 5.442163 3.296155 17 O 2.666787 2.410532 3.396333 3.852211 2.358550 18 S 2.504973 3.200101 4.353348 5.106503 3.113187 19 O 2.855483 3.736223 4.618950 5.476157 4.400432 6 7 8 9 10 6 C 0.000000 7 H 2.143837 0.000000 8 H 1.086834 2.555155 0.000000 9 C 3.827284 5.341887 4.672655 0.000000 10 H 4.190795 5.976129 4.851394 1.083497 0.000000 11 H 4.744921 6.024744 5.658244 1.080864 1.813376 12 H 4.976089 5.420250 6.039129 2.875839 3.921156 13 C 2.397363 2.304421 3.398590 3.639867 4.456467 14 H 3.373623 2.597515 4.316656 4.459356 5.370429 15 C 1.507350 3.466745 2.227141 2.464938 2.698293 16 H 2.146371 4.234486 2.480969 2.676722 2.564297 17 O 2.687302 3.086650 3.523997 3.648887 4.259218 18 S 2.563497 3.987760 3.117439 3.149801 3.302277 19 O 3.872814 5.337051 4.456361 2.865966 2.808337 11 12 13 14 15 11 H 0.000000 12 H 2.325450 0.000000 13 C 4.121340 3.525137 0.000000 14 H 4.741125 3.620112 1.107931 0.000000 15 C 3.478209 4.294009 2.664590 3.760548 0.000000 16 H 3.735121 4.863627 3.716738 4.792479 1.103645 17 O 4.209359 4.198732 1.386806 2.107945 2.645624 18 S 3.988226 4.886676 2.770507 3.755142 1.902709 19 O 3.506092 4.871478 3.726722 4.600454 2.801705 16 17 18 19 16 H 0.000000 17 O 3.738715 0.000000 18 S 2.728101 1.779765 0.000000 19 O 3.380291 2.691090 1.453996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423482 -0.876079 0.720926 2 6 0 -1.573911 -0.310476 -0.022448 3 6 0 -2.627185 -0.993151 -0.474479 4 1 0 -3.456270 -0.518515 -0.980798 5 6 0 -0.785214 2.020967 0.428436 6 6 0 0.220971 1.616634 1.229792 7 1 0 -1.074165 3.057969 0.312615 8 1 0 0.875961 2.291282 1.774812 9 6 0 -0.144611 -2.174530 0.853582 10 1 0 0.754879 -2.538667 1.335544 11 1 0 -0.773499 -2.957604 0.454132 12 1 0 -2.787347 -2.050865 -0.273850 13 6 0 -1.053627 0.988588 -0.701091 14 1 0 -1.872999 1.268506 -1.392311 15 6 0 0.576360 0.151782 1.233577 16 1 0 0.913271 -0.145065 2.241746 17 8 0 0.167497 0.745687 -1.311897 18 16 0 1.570603 0.157003 -0.388692 19 8 0 1.976842 -1.178375 -0.795927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4174939 1.1826791 0.9204408 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.7452911257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999234 0.007090 0.000671 0.038475 Ang= 4.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111837384471E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004954467 0.007961393 0.019373020 2 6 0.005620906 -0.022460960 -0.033850513 3 6 0.002727358 0.004061269 0.014528599 4 1 -0.001809425 -0.002037837 -0.005882382 5 6 0.008103890 -0.015267132 -0.032238360 6 6 -0.013144143 -0.000533001 0.005216090 7 1 -0.008097261 0.000342320 0.004794311 8 1 -0.003775582 0.000257445 0.011153399 9 6 -0.003331965 -0.002164044 0.002984520 10 1 -0.002052763 -0.000200998 0.000775469 11 1 0.000130923 -0.000846070 0.000284870 12 1 0.002941224 0.003804102 0.003175061 13 6 -0.008899486 0.019309878 0.066386669 14 1 0.011613699 0.001767610 -0.016821851 15 6 -0.005900246 0.010776489 -0.011052285 16 1 0.005294601 -0.007142603 -0.012268498 17 8 0.005007977 -0.013347681 -0.024840635 18 16 -0.000457691 0.010500193 0.003782764 19 8 0.001073516 0.005219627 0.004499752 ------------------------------------------------------------------- Cartesian Forces: Max 0.066386669 RMS 0.013909567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019517078 RMS 0.005270903 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.80D-02 DEPred=-4.36D-02 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 2.4000D+00 2.2479D+00 Trust test= 8.72D-01 RLast= 7.49D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01073 0.01194 0.01340 0.01771 0.01863 Eigenvalues --- 0.01900 0.02073 0.02079 0.02153 0.02292 Eigenvalues --- 0.02581 0.04339 0.04871 0.05898 0.06625 Eigenvalues --- 0.07107 0.07995 0.09746 0.11014 0.13091 Eigenvalues --- 0.13593 0.14493 0.15622 0.15911 0.15996 Eigenvalues --- 0.16001 0.16189 0.16508 0.18391 0.18980 Eigenvalues --- 0.21024 0.21900 0.25495 0.28544 0.33650 Eigenvalues --- 0.33664 0.33912 0.34985 0.36378 0.37192 Eigenvalues --- 0.37209 0.37250 0.37580 0.39073 0.42112 Eigenvalues --- 0.45330 0.46672 0.48009 0.51852 0.68922 Eigenvalues --- 0.89714 RFO step: Lambda=-3.78356329D-02 EMin= 1.07309258D-02 Quartic linear search produced a step of 0.72786. Iteration 1 RMS(Cart)= 0.09219497 RMS(Int)= 0.01511772 Iteration 2 RMS(Cart)= 0.01432245 RMS(Int)= 0.00512084 Iteration 3 RMS(Cart)= 0.00030359 RMS(Int)= 0.00511252 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00511252 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00511252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80037 -0.00753 0.00616 -0.01611 -0.00491 2.79546 R2 2.52216 0.00538 -0.00975 0.00613 -0.00362 2.51854 R3 2.87772 -0.00496 0.01349 -0.02652 -0.01404 2.86368 R4 2.52104 -0.00242 0.00945 -0.01890 -0.00945 2.51159 R5 2.93901 -0.00383 -0.06736 -0.01569 -0.08061 2.85840 R6 2.04319 -0.00028 -0.00079 -0.00240 -0.00319 2.04000 R7 2.05682 -0.00370 0.01701 -0.01024 0.00677 2.06359 R8 2.54802 -0.00859 0.00653 -0.03731 -0.03215 2.51587 R9 2.04604 -0.00292 0.01006 -0.01644 -0.00638 2.03966 R10 2.93588 -0.01946 0.13827 -0.19668 -0.05403 2.88186 R11 2.05382 -0.00182 -0.00610 -0.00550 -0.01160 2.04222 R12 2.84848 -0.00942 0.00812 -0.02665 -0.02346 2.82502 R13 2.04751 -0.00085 0.00055 -0.00436 -0.00382 2.04370 R14 2.04254 -0.00003 0.00130 -0.00038 0.00091 2.04345 R15 2.09369 -0.00075 0.02922 -0.01222 0.01701 2.11069 R16 2.62068 0.01952 0.06679 0.02996 0.09534 2.71602 R17 2.08559 -0.00264 -0.00535 -0.00556 -0.01092 2.07467 R18 3.59560 -0.00526 -0.00737 -0.02242 -0.02994 3.56566 R19 3.36327 -0.00794 -0.04336 -0.04452 -0.09066 3.27261 R20 2.74765 -0.00621 -0.01794 -0.00460 -0.02254 2.72512 A1 2.19369 -0.00364 -0.00382 -0.00128 -0.00362 2.19007 A2 2.00531 -0.00350 0.00016 -0.02447 -0.02661 1.97869 A3 2.07831 0.00701 0.00161 0.02434 0.02587 2.10418 A4 2.19886 -0.00438 0.00554 0.00080 -0.00852 2.19034 A5 1.85250 0.00506 0.02891 0.03340 0.05376 1.90626 A6 2.14563 0.00190 0.01952 0.01539 0.02295 2.16858 A7 2.14057 0.00241 0.02064 0.01024 0.03062 2.17120 A8 2.15436 -0.00135 0.00079 -0.00675 -0.00621 2.14815 A9 1.98240 -0.00090 -0.02231 0.00147 -0.02109 1.96131 A10 2.15308 0.00242 0.01869 0.02825 0.03554 2.18862 A11 1.94094 0.00378 0.01354 0.03665 0.03985 1.98079 A12 2.10897 -0.00380 0.02715 -0.02499 -0.01176 2.09721 A13 2.16713 -0.00044 0.01658 -0.00562 0.01434 2.18147 A14 2.05878 0.00174 -0.00714 0.00607 -0.00919 2.04959 A15 2.04868 -0.00135 -0.01223 -0.00033 -0.00830 2.04038 A16 2.14674 0.00196 0.01248 0.00489 0.01732 2.16406 A17 2.14901 -0.00006 0.00585 0.00129 0.00708 2.15609 A18 1.98661 -0.00186 -0.01833 -0.00544 -0.02383 1.96278 A19 1.87087 -0.00222 0.05465 0.00093 0.04932 1.92019 A20 1.80890 0.00971 0.09825 0.08844 0.18282 1.99172 A21 1.91820 0.00227 -0.02740 0.01586 -0.00928 1.90892 A22 1.99706 -0.00022 0.02827 -0.02818 -0.02854 1.96852 A23 1.85926 -0.00010 -0.04613 0.01198 -0.03333 1.82593 A24 2.00498 -0.00879 -0.08174 -0.08150 -0.16653 1.83845 A25 2.09474 -0.00271 0.02538 -0.03816 -0.02244 2.07229 A26 1.90330 -0.00136 0.00158 -0.00342 0.00169 1.90499 A27 1.62874 0.00658 0.00082 0.06186 0.06519 1.69393 A28 1.91310 0.00303 -0.01407 0.02482 0.01349 1.92658 A29 1.68947 -0.00177 0.03096 -0.00735 0.02432 1.71379 A30 2.23963 -0.00442 -0.03865 -0.04628 -0.08749 2.15214 A31 2.12192 -0.01052 -0.00807 -0.04311 -0.05150 2.07042 A32 1.60202 0.00627 0.01818 0.02733 0.04465 1.64667 A33 1.96305 -0.00644 0.04379 -0.03181 0.01334 1.97639 A34 1.95925 -0.00139 -0.02622 -0.00106 -0.03012 1.92913 D1 0.21563 0.00416 0.07686 0.06493 0.13759 0.35323 D2 -2.49758 -0.00278 -0.03419 -0.05647 -0.09431 -2.59189 D3 -3.04402 0.00325 0.05321 0.05225 0.10214 -2.94188 D4 0.52596 -0.00369 -0.05784 -0.06916 -0.12977 0.39619 D5 3.04768 -0.00009 -0.01305 0.00760 -0.00560 3.04208 D6 -0.04746 -0.00101 -0.01261 -0.01276 -0.02553 -0.07299 D7 0.02864 0.00154 0.01159 0.02384 0.03559 0.06423 D8 -3.06650 0.00061 0.01202 0.00348 0.01566 -3.05084 D9 0.22376 0.00616 0.08722 0.10215 0.18691 0.41067 D10 2.45017 0.00682 0.09041 0.10121 0.18845 2.63862 D11 -1.51836 0.00472 0.04758 0.07989 0.12449 -1.39387 D12 -3.02752 0.00459 0.06497 0.08879 0.15148 -2.87604 D13 -0.80110 0.00525 0.06815 0.08784 0.15302 -0.64808 D14 1.51356 0.00316 0.02532 0.06653 0.08906 1.60261 D15 3.10159 0.00127 0.00328 0.03746 0.04226 -3.13934 D16 0.08351 -0.00042 0.01436 -0.01481 0.00105 0.08456 D17 -0.53547 0.00961 0.13335 0.18097 0.31282 -0.22264 D18 2.72964 0.00792 0.14443 0.12870 0.27162 3.00125 D19 -1.20600 0.00232 0.07759 0.02126 0.10547 -1.10053 D20 2.95898 -0.00133 -0.01070 0.00805 -0.00920 2.94978 D21 0.80789 0.00216 0.04048 0.04408 0.08794 0.89584 D22 2.34765 -0.00239 -0.02320 -0.09084 -0.11310 2.23455 D23 0.22944 -0.00605 -0.11149 -0.10405 -0.22777 0.00167 D24 -1.92164 -0.00256 -0.06031 -0.06802 -0.13063 -2.05227 D25 -0.07871 -0.00089 -0.03100 -0.01716 -0.05291 -0.13163 D26 -3.07582 -0.00044 -0.00335 -0.01818 -0.02774 -3.10356 D27 2.64458 0.00410 0.09438 0.07520 0.16979 2.81437 D28 -0.35253 0.00455 0.12203 0.07418 0.19496 -0.15756 D29 1.14594 -0.00515 -0.09954 -0.04358 -0.14691 0.99903 D30 3.14102 0.00522 0.05719 0.05009 0.10364 -3.03853 D31 -0.90686 -0.00662 -0.07390 -0.06846 -0.14277 -1.04963 D32 -2.40185 0.00134 0.01911 0.06020 0.07502 -2.32683 D33 -0.40677 0.01171 0.17584 0.15387 0.32556 -0.08121 D34 1.82853 -0.00013 0.04476 0.03532 0.07916 1.90769 D35 -0.33536 -0.00881 -0.09344 -0.13122 -0.22485 -0.56021 D36 -2.55728 -0.00744 -0.10431 -0.11711 -0.22072 -2.77800 D37 1.37211 -0.00270 -0.07062 -0.07075 -0.13924 1.23287 D38 2.94080 -0.00844 -0.06947 -0.13167 -0.20367 2.73713 D39 0.71888 -0.00708 -0.08033 -0.11757 -0.19954 0.51934 D40 -1.63492 -0.00233 -0.04664 -0.07121 -0.11806 -1.75298 D41 -1.02303 0.00027 -0.02079 -0.01849 -0.03987 -1.06289 D42 0.99822 -0.00125 0.00340 -0.00285 -0.00473 0.99349 D43 -3.05432 -0.00808 -0.07499 -0.09033 -0.15641 3.07245 D44 1.07945 -0.00073 -0.00781 -0.00883 -0.02128 1.05817 D45 -0.92812 -0.00068 0.00413 -0.01330 -0.01292 -0.94104 D46 -1.02840 0.00113 -0.03739 0.02026 -0.01619 -1.04459 D47 -3.03597 0.00118 -0.02545 0.01579 -0.00783 -3.04380 D48 3.13116 0.00137 -0.02462 0.02142 -0.00519 3.12597 D49 1.12359 0.00142 -0.01268 0.01695 0.00317 1.12676 D50 -0.00562 0.00292 0.00390 0.03093 0.03425 0.02864 D51 2.00528 -0.00158 0.05571 0.00833 0.06205 2.06733 Item Value Threshold Converged? Maximum Force 0.019517 0.000450 NO RMS Force 0.005271 0.000300 NO Maximum Displacement 0.401775 0.001800 NO RMS Displacement 0.100756 0.001200 NO Predicted change in Energy=-2.771555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471415 0.970694 0.072976 2 6 0 -0.229097 2.234949 -0.242068 3 6 0 -1.523808 2.467815 -0.052499 4 1 0 -2.017562 3.397711 -0.290972 5 6 0 1.919875 3.489857 -0.250941 6 6 0 2.605306 2.434770 0.184314 7 1 0 2.261261 4.513319 -0.220024 8 1 0 3.633475 2.457736 0.516345 9 6 0 -0.110140 -0.218788 0.225139 10 1 0 0.432541 -1.143298 0.367874 11 1 0 -1.180665 -0.368506 0.195615 12 1 0 -2.192457 1.755203 0.434912 13 6 0 0.683564 3.118725 -1.063012 14 1 0 0.176694 4.007936 -1.510138 15 6 0 1.980929 1.087815 0.009123 16 1 0 2.427899 0.365697 0.704881 17 8 0 1.193846 2.370861 -2.179265 18 16 0 2.144376 0.957520 -1.866128 19 8 0 1.504756 -0.213532 -2.413022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479294 0.000000 3 C 2.497605 1.329074 0.000000 4 H 3.495408 2.133779 1.079523 0.000000 5 C 2.923891 2.488564 3.597624 3.938718 0.000000 6 C 2.590253 2.873251 4.136031 4.745952 1.331342 7 H 3.979899 3.375402 4.305682 4.422436 1.079340 8 H 3.522286 3.942625 5.188569 5.785286 2.142528 9 C 1.332752 2.500652 3.048504 4.121128 4.254605 10 H 2.134815 3.496047 4.128456 5.201715 4.905223 11 H 2.130227 2.806248 2.867756 3.888645 4.969882 12 H 2.800476 2.131488 1.092006 1.804253 4.515606 13 C 2.439162 1.512601 2.513427 2.823112 1.525012 14 H 3.437725 2.217240 2.718160 2.583312 2.211936 15 C 1.515397 2.502644 3.767144 4.627484 2.416851 16 H 2.143165 3.383850 4.539659 5.472381 3.306366 17 O 2.748630 2.407483 3.452271 3.864352 2.344719 18 S 2.561073 3.146867 4.361859 5.075172 3.011970 19 O 2.941151 3.703289 4.683363 5.472741 4.308365 6 7 8 9 10 6 C 0.000000 7 H 2.145279 0.000000 8 H 1.080696 2.578882 0.000000 9 C 3.796931 5.311737 4.611208 0.000000 10 H 4.190128 5.973872 4.820318 1.081478 0.000000 11 H 4.710846 5.987640 5.591642 1.081347 1.797890 12 H 4.852128 5.279371 5.868703 2.876924 3.911063 13 C 2.390964 2.268182 3.410755 3.664463 4.502808 14 H 3.353234 2.503043 4.296404 4.578063 5.488861 15 C 1.494934 3.444586 2.205645 2.475165 2.739355 16 H 2.140917 4.252762 2.421897 2.648285 2.524300 17 O 2.753691 3.093239 3.636709 3.766673 4.406452 18 S 2.568859 3.920080 3.185003 3.292406 3.512061 19 O 3.869221 5.265421 4.499812 3.093188 3.122097 11 12 13 14 15 11 H 0.000000 12 H 2.364556 0.000000 13 C 4.149732 3.517737 0.000000 14 H 4.889301 3.804065 1.116931 0.000000 15 C 3.485875 4.247806 2.637655 3.753735 0.000000 16 H 3.717545 4.832318 3.707736 4.820802 1.097868 17 O 4.333878 4.322038 1.437257 2.040182 2.656078 18 S 4.130984 4.973852 2.729427 3.647402 1.886864 19 O 3.747064 5.065178 3.687928 4.516607 2.790525 16 17 18 19 16 H 0.000000 17 O 3.723153 0.000000 18 S 2.653437 1.731790 0.000000 19 O 3.302880 2.613502 1.442071 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574343 -0.896101 0.665578 2 6 0 -1.545541 -0.145118 -0.159716 3 6 0 -2.713627 -0.609706 -0.591192 4 1 0 -3.408713 -0.046103 -1.194994 5 6 0 -0.519932 2.022837 0.504398 6 6 0 0.285651 1.437877 1.388326 7 1 0 -0.758888 3.075032 0.476797 8 1 0 0.890316 1.959976 2.116128 9 6 0 -0.522954 -2.222521 0.784727 10 1 0 0.250982 -2.751611 1.323876 11 1 0 -1.241150 -2.891366 0.330689 12 1 0 -3.107892 -1.587562 -0.306883 13 6 0 -0.892978 1.121389 -0.667733 14 1 0 -1.481350 1.654498 -1.453321 15 6 0 0.531741 -0.028260 1.231136 16 1 0 0.880682 -0.461117 2.177810 17 8 0 0.361753 0.795385 -1.288281 18 16 0 1.591177 0.042618 -0.328617 19 8 0 1.916882 -1.259887 -0.854891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4198580 1.1639459 0.9288507 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.7716443339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997477 -0.034661 0.021277 0.058185 Ang= -8.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166456538118E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006658302 0.005492684 0.007529217 2 6 -0.001668294 -0.012059003 -0.012588512 3 6 -0.005779520 0.001947699 0.010816383 4 1 -0.000019763 -0.000503260 -0.003187923 5 6 -0.004765412 0.007143172 -0.011677567 6 6 0.002507317 -0.011596439 0.004538948 7 1 -0.003144349 0.001147326 0.001376143 8 1 -0.000199070 0.001300856 0.009208484 9 6 -0.004659076 -0.003774747 0.004096410 10 1 0.000064232 0.000340707 0.000621755 11 1 -0.000116398 0.000359556 -0.000113503 12 1 0.003218063 0.003049695 -0.001288659 13 6 0.005248063 0.017021538 0.007585202 14 1 0.001532401 -0.004942619 -0.001750608 15 6 -0.006971754 0.001522870 -0.002152443 16 1 0.006010920 -0.007359376 -0.007963178 17 8 -0.001793206 -0.002829295 -0.005284059 18 16 0.009163134 0.010594161 -0.001278774 19 8 -0.005285589 -0.006855524 0.001512684 ------------------------------------------------------------------- Cartesian Forces: Max 0.017021538 RMS 0.006035557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012568430 RMS 0.002998301 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.78D-02 DEPred=-2.77D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 3.7805D+00 3.1240D+00 Trust test= 1.00D+00 RLast= 1.04D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00953 0.01119 0.01195 0.01660 0.01842 Eigenvalues --- 0.01858 0.02006 0.02072 0.02085 0.02248 Eigenvalues --- 0.02455 0.04076 0.05078 0.05917 0.06819 Eigenvalues --- 0.07896 0.07989 0.09963 0.11093 0.13013 Eigenvalues --- 0.13978 0.15417 0.15808 0.15894 0.15998 Eigenvalues --- 0.16006 0.16195 0.16897 0.18826 0.19174 Eigenvalues --- 0.21363 0.24203 0.25150 0.28321 0.33655 Eigenvalues --- 0.33705 0.33876 0.34991 0.36407 0.37214 Eigenvalues --- 0.37244 0.37283 0.37870 0.39063 0.42150 Eigenvalues --- 0.45299 0.46985 0.49137 0.51852 0.68674 Eigenvalues --- 0.90221 RFO step: Lambda=-1.03897221D-02 EMin= 9.52923657D-03 Quartic linear search produced a step of 0.48521. Iteration 1 RMS(Cart)= 0.08993293 RMS(Int)= 0.00720004 Iteration 2 RMS(Cart)= 0.00770463 RMS(Int)= 0.00309931 Iteration 3 RMS(Cart)= 0.00006065 RMS(Int)= 0.00309874 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00309874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79546 0.00092 -0.00238 0.00928 0.01003 2.80549 R2 2.51854 0.00533 -0.00176 0.00943 0.00767 2.52621 R3 2.86368 -0.00030 -0.00681 -0.00213 -0.01097 2.85271 R4 2.51159 0.00421 -0.00459 0.01452 0.00994 2.52152 R5 2.85840 0.00505 -0.03911 0.07442 0.03873 2.89713 R6 2.04000 0.00028 -0.00155 0.00150 -0.00005 2.03995 R7 2.06359 -0.00454 0.00329 -0.01509 -0.01181 2.05179 R8 2.51587 0.01257 -0.01560 0.05090 0.03546 2.55133 R9 2.03966 0.00013 -0.00310 0.00258 -0.00052 2.03914 R10 2.88186 -0.00511 -0.02622 0.00041 -0.02205 2.85981 R11 2.04222 0.00267 -0.00563 0.01313 0.00750 2.04972 R12 2.82502 0.00016 -0.01138 0.00638 -0.00849 2.81652 R13 2.04370 -0.00018 -0.00185 -0.00148 -0.00333 2.04037 R14 2.04345 0.00007 0.00044 -0.00040 0.00004 2.04349 R15 2.11069 -0.00393 0.00825 -0.01725 -0.00900 2.10169 R16 2.71602 0.00529 0.04626 -0.00672 0.03868 2.75470 R17 2.07467 0.00224 -0.00530 0.00997 0.00468 2.07935 R18 3.56566 0.00093 -0.01453 0.00688 -0.00846 3.55720 R19 3.27261 0.00249 -0.04399 0.01614 -0.03061 3.24199 R20 2.72512 0.00734 -0.01093 0.01616 0.00522 2.73034 A1 2.19007 -0.00429 -0.00176 -0.01335 -0.01279 2.17728 A2 1.97869 0.00098 -0.01291 0.01068 -0.00601 1.97269 A3 2.10418 0.00320 0.01255 0.00553 0.01930 2.12348 A4 2.19034 0.00008 -0.00413 0.01625 0.00094 2.19128 A5 1.90626 0.00192 0.02608 0.00476 0.02438 1.93063 A6 2.16858 -0.00162 0.01114 -0.00739 -0.00736 2.16122 A7 2.17120 -0.00083 0.01486 -0.01392 0.00001 2.17121 A8 2.14815 0.00009 -0.00301 0.00424 0.00030 2.14845 A9 1.96131 0.00085 -0.01024 0.01338 0.00222 1.96353 A10 2.18862 0.00209 0.01724 0.01433 0.02372 2.21234 A11 1.98079 -0.00015 0.01933 -0.00395 0.00939 1.99018 A12 2.09721 -0.00170 -0.00571 -0.00332 -0.01727 2.07994 A13 2.18147 -0.00077 0.00696 -0.01010 -0.00058 2.18089 A14 2.04959 -0.00025 -0.00446 0.00584 -0.00465 2.04494 A15 2.04038 0.00107 -0.00403 0.01227 0.01085 2.05123 A16 2.16406 0.00000 0.00840 -0.00799 0.00036 2.16441 A17 2.15609 -0.00039 0.00344 -0.00288 0.00050 2.15659 A18 1.96278 0.00040 -0.01156 0.01098 -0.00064 1.96214 A19 1.92019 -0.00337 0.02393 -0.04523 -0.02308 1.89712 A20 1.99172 0.00102 0.08871 -0.03634 0.05197 2.04369 A21 1.90892 -0.00089 -0.00450 -0.00336 -0.00628 1.90264 A22 1.96852 0.00143 -0.01385 0.03282 0.00998 1.97850 A23 1.82593 0.00322 -0.01617 0.04053 0.02499 1.85092 A24 1.83845 -0.00113 -0.08080 0.02117 -0.06170 1.77674 A25 2.07229 -0.00331 -0.01089 -0.03640 -0.05586 2.01643 A26 1.90499 0.00140 0.00082 0.01424 0.01971 1.92470 A27 1.69393 0.00251 0.03163 0.02755 0.06201 1.75594 A28 1.92658 0.00142 0.00654 0.01471 0.02389 1.95047 A29 1.71379 0.00066 0.01180 0.02604 0.04076 1.75455 A30 2.15214 -0.00341 -0.04245 -0.05413 -0.09903 2.05311 A31 2.07042 -0.00168 -0.02499 0.00047 -0.02474 2.04568 A32 1.64667 0.00276 0.02166 0.01159 0.03144 1.67811 A33 1.97639 -0.00812 0.00647 -0.06600 -0.05845 1.91793 A34 1.92913 -0.00036 -0.01462 -0.00192 -0.01699 1.91214 D1 0.35323 0.00075 0.06676 0.01716 0.08189 0.43512 D2 -2.59189 -0.00117 -0.04576 -0.05505 -0.10439 -2.69628 D3 -2.94188 0.00021 0.04956 0.03926 0.08746 -2.85442 D4 0.39619 -0.00170 -0.06296 -0.03296 -0.09882 0.29737 D5 3.04208 0.00015 -0.00272 0.02307 0.02027 3.06234 D6 -0.07299 -0.00036 -0.01239 0.01775 0.00528 -0.06771 D7 0.06423 0.00097 0.01727 -0.00075 0.01660 0.08083 D8 -3.05084 0.00046 0.00760 -0.00607 0.00161 -3.04923 D9 0.41067 0.00500 0.09069 0.07843 0.16606 0.57673 D10 2.63862 0.00552 0.09144 0.08177 0.17047 2.80909 D11 -1.39387 0.00360 0.06040 0.04104 0.09984 -1.29403 D12 -2.87604 0.00377 0.07350 0.09744 0.16839 -2.70765 D13 -0.64808 0.00429 0.07425 0.10078 0.17280 -0.47529 D14 1.60261 0.00237 0.04321 0.06004 0.10216 1.70478 D15 -3.13934 0.00129 0.02050 0.00522 0.02692 -3.11241 D16 0.08456 -0.00060 0.00051 -0.05532 -0.05361 0.03095 D17 -0.22264 0.00389 0.15178 0.08975 0.24034 0.01769 D18 3.00125 0.00200 0.13179 0.02921 0.15980 -3.12213 D19 -1.10053 -0.00134 0.05118 -0.00967 0.04379 -1.05674 D20 2.94978 -0.00123 -0.00446 0.01358 0.00703 2.95680 D21 0.89584 0.00017 0.04267 0.01209 0.05755 0.95339 D22 2.23455 -0.00345 -0.05488 -0.08402 -0.13970 2.09484 D23 0.00167 -0.00335 -0.11052 -0.06076 -0.17647 -0.17480 D24 -2.05227 -0.00195 -0.06338 -0.06225 -0.12595 -2.17822 D25 -0.13163 0.00031 -0.02567 0.02246 -0.00618 -0.13780 D26 -3.10356 -0.00015 -0.01346 -0.03624 -0.05381 3.12582 D27 2.81437 0.00149 0.08238 0.06302 0.14791 2.96228 D28 -0.15756 0.00102 0.09460 0.00431 0.10028 -0.05728 D29 0.99903 -0.00002 -0.07128 0.01882 -0.05220 0.94683 D30 -3.03853 -0.00030 0.05028 -0.04140 0.00710 -3.03143 D31 -1.04963 0.00089 -0.06927 0.02246 -0.04698 -1.09661 D32 -2.32683 0.00155 0.03640 0.05923 0.09399 -2.23285 D33 -0.08121 0.00127 0.15797 -0.00099 0.15329 0.07208 D34 1.90769 0.00245 0.03841 0.06287 0.09921 2.00690 D35 -0.56021 -0.00517 -0.10910 -0.07171 -0.17868 -0.73889 D36 -2.77800 -0.00564 -0.10709 -0.07442 -0.18037 -2.95837 D37 1.23287 -0.00273 -0.06756 -0.03382 -0.10017 1.13270 D38 2.73713 -0.00542 -0.09882 -0.12343 -0.22169 2.51544 D39 0.51934 -0.00589 -0.09682 -0.12615 -0.22338 0.29596 D40 -1.75298 -0.00299 -0.05728 -0.08554 -0.14317 -1.89615 D41 -1.06289 0.00028 -0.01934 0.00573 -0.01355 -1.07645 D42 0.99349 -0.00235 -0.00230 -0.02684 -0.03020 0.96329 D43 3.07245 0.00023 -0.07589 0.03844 -0.03590 3.03655 D44 1.05817 -0.00272 -0.01033 -0.01117 -0.02405 1.03411 D45 -0.94104 -0.00145 -0.00627 0.00358 -0.00391 -0.94496 D46 -1.04459 -0.00005 -0.00786 0.01399 0.00629 -1.03830 D47 -3.04380 0.00123 -0.00380 0.02873 0.02643 -3.01737 D48 3.12597 -0.00056 -0.00252 0.00281 -0.00202 3.12395 D49 1.12676 0.00071 0.00154 0.01755 0.01812 1.14488 D50 0.02864 0.00298 0.01662 0.01441 0.03024 0.05887 D51 2.06733 -0.00481 0.03011 -0.05357 -0.02462 2.04271 Item Value Threshold Converged? Maximum Force 0.012568 0.000450 NO RMS Force 0.002998 0.000300 NO Maximum Displacement 0.396483 0.001800 NO RMS Displacement 0.092981 0.001200 NO Predicted change in Energy=-9.756898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483032 0.947492 0.049836 2 6 0 -0.226912 2.196914 -0.322949 3 6 0 -1.494536 2.487546 -0.024445 4 1 0 -2.000551 3.391713 -0.327331 5 6 0 1.890494 3.478024 -0.264486 6 6 0 2.550799 2.407900 0.227068 7 1 0 2.154045 4.516034 -0.132364 8 1 0 3.513035 2.446836 0.726154 9 6 0 -0.113517 -0.222796 0.298072 10 1 0 0.417894 -1.140854 0.499466 11 1 0 -1.186546 -0.356402 0.309081 12 1 0 -2.132248 1.829721 0.558190 13 6 0 0.695623 3.123853 -1.123010 14 1 0 0.226993 4.005993 -1.612020 15 6 0 1.983388 1.062319 -0.071033 16 1 0 2.474881 0.273005 0.517331 17 8 0 1.224644 2.394003 -2.268616 18 16 0 2.185290 1.010663 -1.941848 19 8 0 1.536399 -0.165483 -2.473985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484603 0.000000 3 C 2.507601 1.334333 0.000000 4 H 3.504948 2.138542 1.079496 0.000000 5 C 2.912617 2.475493 3.535123 3.892510 0.000000 6 C 2.537689 2.839491 4.053928 4.689353 1.350108 7 H 3.944613 3.329203 4.175949 4.308454 1.079065 8 H 3.447660 3.892336 5.063677 5.692298 2.162719 9 C 1.336811 2.500704 3.058951 4.125130 4.246009 10 H 2.137194 3.497547 4.134871 5.203522 4.907770 11 H 2.134207 2.799962 2.879954 3.887930 4.949745 12 H 2.806500 2.131090 1.085759 1.800365 4.424494 13 C 2.481393 1.533096 2.531507 2.823864 1.513347 14 H 3.490237 2.267268 2.791011 2.643807 2.204958 15 C 1.509590 2.497237 3.758909 4.622071 2.425218 16 H 2.154286 3.421576 4.577552 5.519900 3.350357 17 O 2.831537 2.435463 3.526896 3.894342 2.373815 18 S 2.620777 3.137952 4.404400 5.079107 2.998052 19 O 2.952620 3.649266 4.714379 5.456352 4.275793 6 7 8 9 10 6 C 0.000000 7 H 2.175048 0.000000 8 H 1.084667 2.620208 0.000000 9 C 3.744888 5.271017 4.523502 0.000000 10 H 4.149354 5.950950 4.743713 1.079717 0.000000 11 H 4.649284 5.924108 5.488002 1.081371 1.796062 12 H 4.730207 5.105433 5.681396 2.890633 3.915481 13 C 2.403534 2.246451 3.437379 3.724814 4.571355 14 H 3.366931 2.482550 4.323900 4.652640 5.566404 15 C 1.490439 3.458473 2.211835 2.486920 2.762284 16 H 2.155874 4.304455 2.418039 2.644561 2.496100 17 O 2.826184 3.151250 3.769374 3.902076 4.561616 18 S 2.605775 3.944976 3.308132 3.438484 3.703070 19 O 3.866134 5.270795 4.579541 3.226423 3.323223 11 12 13 14 15 11 H 0.000000 12 H 2.394899 0.000000 13 C 4.207805 3.535260 0.000000 14 H 4.971843 3.874531 1.112168 0.000000 15 C 3.493671 4.233590 2.648569 3.758296 0.000000 16 H 3.720964 4.863196 3.739494 4.849984 1.100343 17 O 4.474717 4.424700 1.457724 2.006225 2.679263 18 S 4.278414 5.055905 2.712043 3.593845 1.882387 19 O 3.898248 5.160803 3.654007 4.456315 2.735229 16 17 18 19 16 H 0.000000 17 O 3.717960 0.000000 18 S 2.583711 1.715590 0.000000 19 O 3.165595 2.586568 1.444835 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643947 -0.933061 0.587642 2 6 0 -1.503129 -0.085614 -0.277046 3 6 0 -2.731700 -0.397460 -0.693950 4 1 0 -3.330684 0.221998 -1.344181 5 6 0 -0.462859 1.973739 0.620154 6 6 0 0.224351 1.255669 1.533887 7 1 0 -0.758790 3.008234 0.701552 8 1 0 0.679053 1.663154 2.430383 9 6 0 -0.739291 -2.262728 0.687449 10 1 0 -0.063533 -2.874984 1.265620 11 1 0 -1.499449 -2.846834 0.187106 12 1 0 -3.239997 -1.313440 -0.408490 13 6 0 -0.779532 1.213626 -0.649557 14 1 0 -1.246074 1.845420 -1.437016 15 6 0 0.502499 -0.171924 1.208282 16 1 0 0.897282 -0.719025 2.077524 17 8 0 0.505745 0.884966 -1.253713 18 16 0 1.632706 0.029439 -0.283517 19 8 0 1.899324 -1.261094 -0.875960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4141534 1.1375477 0.9256116 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7968440241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998829 -0.036190 0.021069 0.024235 Ang= -5.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.269879921606E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279438 0.001787890 -0.001305651 2 6 0.001326331 0.002458219 -0.005027166 3 6 0.002672444 -0.000974027 0.000565541 4 1 0.001051021 0.000469808 -0.000545818 5 6 0.002882626 -0.010197648 0.004431803 6 6 -0.002346323 0.008793576 -0.003944559 7 1 0.000889730 -0.000909581 0.000051366 8 1 -0.002753174 0.001406806 0.004387043 9 6 -0.001493764 0.001922413 0.003549776 10 1 0.000692152 0.000048968 0.000135430 11 1 0.000082114 0.000691068 -0.000308528 12 1 0.001391192 0.000727580 -0.001090447 13 6 0.000959080 -0.002263093 -0.004347468 14 1 -0.003360848 -0.003514298 0.002387540 15 6 -0.004137548 0.002651525 0.001323017 16 1 0.004090809 -0.004192021 -0.005507403 17 8 -0.002337173 0.002031130 0.006800269 18 16 0.004467847 0.006835807 -0.000280109 19 8 -0.003797078 -0.007774122 -0.001274634 ------------------------------------------------------------------- Cartesian Forces: Max 0.010197648 RMS 0.003443826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010310695 RMS 0.002346617 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.03D-02 DEPred=-9.76D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-01 DXNew= 5.0454D+00 2.4237D+00 Trust test= 1.06D+00 RLast= 8.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00937 0.01107 0.01167 0.01204 0.01824 Eigenvalues --- 0.01875 0.02010 0.02072 0.02081 0.02267 Eigenvalues --- 0.02373 0.04001 0.05361 0.05891 0.07016 Eigenvalues --- 0.07903 0.08166 0.10343 0.11567 0.12609 Eigenvalues --- 0.14074 0.15680 0.15941 0.15998 0.16004 Eigenvalues --- 0.16114 0.16451 0.16887 0.18929 0.19372 Eigenvalues --- 0.21367 0.24825 0.25117 0.28708 0.33655 Eigenvalues --- 0.33710 0.33945 0.35514 0.36423 0.37213 Eigenvalues --- 0.37225 0.37267 0.37781 0.39129 0.42270 Eigenvalues --- 0.45211 0.47425 0.51045 0.53969 0.68656 Eigenvalues --- 0.89873 RFO step: Lambda=-5.71103770D-03 EMin= 9.37265141D-03 Quartic linear search produced a step of 0.37045. Iteration 1 RMS(Cart)= 0.07776730 RMS(Int)= 0.00325273 Iteration 2 RMS(Cart)= 0.00437274 RMS(Int)= 0.00125643 Iteration 3 RMS(Cart)= 0.00001388 RMS(Int)= 0.00125637 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80549 -0.00339 0.00372 -0.00558 -0.00082 2.80467 R2 2.52621 -0.00138 0.00284 -0.00492 -0.00208 2.52413 R3 2.85271 -0.00013 -0.00406 -0.00112 -0.00640 2.84632 R4 2.52152 -0.00505 0.00368 -0.01472 -0.01104 2.51048 R5 2.89713 -0.00972 0.01435 -0.11217 -0.09594 2.80119 R6 2.03995 0.00005 -0.00002 0.00009 0.00007 2.04003 R7 2.05179 -0.00184 -0.00437 -0.00299 -0.00736 2.04442 R8 2.55133 -0.01031 0.01314 -0.03075 -0.01691 2.53443 R9 2.03914 -0.00065 -0.00019 -0.00207 -0.00226 2.03688 R10 2.85981 0.00000 -0.00817 0.01968 0.01309 2.87290 R11 2.04972 -0.00037 0.00278 -0.00207 0.00071 2.05043 R12 2.81652 0.00145 -0.00315 0.00005 -0.00405 2.81247 R13 2.04037 0.00032 -0.00123 0.00091 -0.00033 2.04004 R14 2.04349 -0.00017 0.00002 -0.00044 -0.00043 2.04307 R15 2.10169 -0.00242 -0.00333 -0.00605 -0.00938 2.09231 R16 2.75470 -0.00546 0.01433 -0.01304 0.00100 2.75570 R17 2.07935 0.00189 0.00173 0.00565 0.00738 2.08673 R18 3.55720 -0.00014 -0.00313 -0.00336 -0.00718 3.55002 R19 3.24199 0.00027 -0.01134 -0.01134 -0.02427 3.21772 R20 2.73034 0.00850 0.00194 0.01042 0.01235 2.74270 A1 2.17728 -0.00171 -0.00474 -0.00731 -0.01066 2.16662 A2 1.97269 -0.00087 -0.00223 -0.00260 -0.00778 1.96491 A3 2.12348 0.00262 0.00715 0.01377 0.02210 2.14559 A4 2.19128 0.00147 0.00035 0.00328 -0.00060 2.19069 A5 1.93063 0.00158 0.00903 0.01710 0.02343 1.95407 A6 2.16122 -0.00305 -0.00273 -0.02006 -0.02687 2.13435 A7 2.17121 -0.00140 0.00000 -0.00830 -0.00869 2.16251 A8 2.14845 0.00021 0.00011 0.00123 0.00094 2.14939 A9 1.96353 0.00119 0.00082 0.00707 0.00749 1.97101 A10 2.21234 -0.00207 0.00879 -0.01221 -0.00536 2.20698 A11 1.99018 0.00209 0.00348 0.01162 0.01325 2.00343 A12 2.07994 -0.00002 -0.00640 0.00087 -0.00743 2.07251 A13 2.18089 -0.00103 -0.00022 0.00099 0.00119 2.18209 A14 2.04494 -0.00045 -0.00172 -0.01308 -0.01792 2.02702 A15 2.05123 0.00155 0.00402 0.01739 0.02178 2.07301 A16 2.16441 -0.00034 0.00013 -0.00132 -0.00120 2.16321 A17 2.15659 -0.00057 0.00018 -0.00388 -0.00371 2.15288 A18 1.96214 0.00091 -0.00024 0.00520 0.00495 1.96708 A19 1.89712 -0.00210 -0.00855 -0.01098 -0.02001 1.87711 A20 2.04369 -0.00306 0.01925 -0.03490 -0.01557 2.02812 A21 1.90264 0.00051 -0.00233 0.00176 0.00032 1.90296 A22 1.97850 0.00302 0.00370 0.02613 0.02987 2.00837 A23 1.85092 0.00153 0.00926 0.01555 0.02523 1.87615 A24 1.77674 0.00074 -0.02286 0.00820 -0.01584 1.76091 A25 2.01643 -0.00320 -0.02070 -0.03484 -0.05955 1.95688 A26 1.92470 0.00230 0.00730 0.02694 0.03693 1.96163 A27 1.75594 0.00033 0.02297 0.01024 0.03515 1.79109 A28 1.95047 0.00097 0.00885 0.01634 0.02740 1.97787 A29 1.75455 0.00221 0.01510 0.02875 0.04618 1.80073 A30 2.05311 -0.00314 -0.03669 -0.05433 -0.09239 1.96072 A31 2.04568 0.00170 -0.00916 0.00374 -0.00549 2.04019 A32 1.67811 -0.00262 0.01165 -0.00646 0.00356 1.68168 A33 1.91793 -0.00213 -0.02165 -0.02727 -0.04849 1.86944 A34 1.91214 0.00172 -0.00629 0.00636 -0.00001 1.91213 D1 0.43512 -0.00067 0.03034 -0.03422 -0.00309 0.43203 D2 -2.69628 -0.00108 -0.03867 -0.06835 -0.10891 -2.80519 D3 -2.85442 -0.00010 0.03240 -0.00385 0.02943 -2.82499 D4 0.29737 -0.00050 -0.03661 -0.03798 -0.07639 0.22098 D5 3.06234 0.00026 0.00751 0.02098 0.02866 3.09100 D6 -0.06771 0.00028 0.00196 0.02100 0.02313 -0.04458 D7 0.08083 -0.00004 0.00615 -0.01036 -0.00438 0.07645 D8 -3.04923 -0.00002 0.00060 -0.01034 -0.00991 -3.05914 D9 0.57673 0.00219 0.06152 0.06505 0.12464 0.70137 D10 2.80909 0.00291 0.06315 0.08256 0.14428 2.95337 D11 -1.29403 0.00054 0.03699 0.03795 0.07435 -1.21968 D12 -2.70765 0.00234 0.06238 0.09238 0.15361 -2.55404 D13 -0.47529 0.00306 0.06401 0.10990 0.17325 -0.30204 D14 1.70478 0.00069 0.03785 0.06529 0.10332 1.80809 D15 -3.11241 -0.00030 0.00997 -0.02384 -0.01321 -3.12562 D16 0.03095 -0.00039 -0.01986 -0.02246 -0.04166 -0.01071 D17 0.01769 0.00018 0.08903 0.01485 0.10322 0.12091 D18 -3.12213 0.00010 0.05920 0.01623 0.07477 -3.04735 D19 -1.05674 -0.00055 0.01622 0.01405 0.03079 -1.02595 D20 2.95680 -0.00018 0.00260 0.01778 0.02076 2.97757 D21 0.95339 0.00040 0.02132 0.02750 0.04999 1.00338 D22 2.09484 -0.00098 -0.05175 -0.01954 -0.07126 2.02358 D23 -0.17480 -0.00060 -0.06537 -0.01580 -0.08128 -0.25609 D24 -2.17822 -0.00003 -0.04666 -0.00608 -0.05206 -2.23028 D25 -0.13780 0.00127 -0.00229 0.06240 0.05973 -0.07807 D26 3.12582 0.00043 -0.01993 0.00868 -0.01172 3.11409 D27 2.96228 0.00121 0.05479 0.07058 0.12654 3.08882 D28 -0.05728 0.00037 0.03715 0.01686 0.05508 -0.00220 D29 0.94683 0.00174 -0.01934 0.01052 -0.00878 0.93805 D30 -3.03143 -0.00179 0.00263 -0.02525 -0.02311 -3.05454 D31 -1.09661 0.00138 -0.01740 0.00572 -0.01220 -1.10881 D32 -2.23285 0.00162 0.03482 0.01766 0.05251 -2.18034 D33 0.07208 -0.00191 0.05678 -0.01811 0.03819 0.11026 D34 2.00690 0.00127 0.03675 0.01286 0.04909 2.05599 D35 -0.73889 -0.00140 -0.06619 -0.03674 -0.10088 -0.83977 D36 -2.95837 -0.00274 -0.06682 -0.05926 -0.12488 -3.08326 D37 1.13270 -0.00088 -0.03711 -0.02077 -0.05753 1.07518 D38 2.51544 -0.00200 -0.08213 -0.08539 -0.16637 2.34906 D39 0.29596 -0.00334 -0.08275 -0.10791 -0.19038 0.10558 D40 -1.89615 -0.00148 -0.05304 -0.06942 -0.12302 -2.01917 D41 -1.07645 -0.00103 -0.00502 -0.01871 -0.02362 -1.10007 D42 0.96329 -0.00242 -0.01119 -0.02239 -0.03342 0.92987 D43 3.03655 0.00187 -0.01330 0.01650 0.00291 3.03947 D44 1.03411 -0.00147 -0.00891 -0.02652 -0.03601 0.99810 D45 -0.94496 -0.00162 -0.00145 -0.02319 -0.02478 -0.96974 D46 -1.03830 0.00114 0.00233 -0.00171 0.00025 -1.03804 D47 -3.01737 0.00099 0.00979 0.00162 0.01149 -3.00588 D48 3.12395 -0.00001 -0.00075 -0.01380 -0.01509 3.10886 D49 1.14488 -0.00015 0.00671 -0.01046 -0.00386 1.14102 D50 0.05887 0.00034 0.01120 0.00618 0.01715 0.07602 D51 2.04271 -0.00266 -0.00912 -0.02478 -0.03435 2.00837 Item Value Threshold Converged? Maximum Force 0.010311 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.348057 0.001800 NO RMS Displacement 0.078763 0.001200 NO Predicted change in Energy=-3.999252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505517 0.940003 0.020817 2 6 0 -0.203656 2.176957 -0.391214 3 6 0 -1.444998 2.504934 -0.050057 4 1 0 -1.941061 3.406348 -0.376813 5 6 0 1.855824 3.443088 -0.239342 6 6 0 2.513384 2.384079 0.255461 7 1 0 2.069798 4.480403 -0.039359 8 1 0 3.401340 2.437084 0.876780 9 6 0 -0.107164 -0.194748 0.368796 10 1 0 0.411907 -1.106059 0.624717 11 1 0 -1.182143 -0.298667 0.418727 12 1 0 -2.073510 1.878628 0.568925 13 6 0 0.681353 3.099550 -1.141466 14 1 0 0.188794 3.967321 -1.621320 15 6 0 1.998666 1.046556 -0.145942 16 1 0 2.536269 0.209406 0.333147 17 8 0 1.213180 2.404742 -2.308045 18 16 0 2.203846 1.051583 -2.013284 19 8 0 1.554862 -0.144724 -2.517418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484167 0.000000 3 C 2.501708 1.328491 0.000000 4 H 3.496672 2.128424 1.079535 0.000000 5 C 2.855949 2.422314 3.436770 3.799550 0.000000 6 C 2.484339 2.800606 3.971994 4.613771 1.341162 7 H 3.871050 3.255496 4.031921 4.165868 1.077869 8 H 3.370417 3.830335 4.934635 5.572452 2.155549 9 C 1.335712 2.492371 3.041960 4.109380 4.178157 10 H 2.135375 3.491307 4.116149 5.186650 4.850384 11 H 2.130923 2.782473 2.854650 3.864709 4.864465 12 H 2.798717 2.123022 1.081862 1.801636 4.305867 13 C 2.458753 1.482328 2.462948 2.748795 1.520272 14 H 3.458552 2.207392 2.697539 2.529776 2.227930 15 C 1.506205 2.487606 3.740973 4.598192 2.402601 16 H 2.180660 3.450094 4.611593 5.547159 3.353722 17 O 2.840747 2.394483 3.489191 3.831723 2.402224 18 S 2.652232 3.113461 4.390962 5.040159 2.997880 19 O 2.953032 3.606013 4.701884 5.423447 4.260587 6 7 8 9 10 6 C 0.000000 7 H 2.162929 0.000000 8 H 1.085040 2.605276 0.000000 9 C 3.678378 5.173276 4.415222 0.000000 10 H 4.090674 5.864993 4.642640 1.079545 0.000000 11 H 4.569541 5.798661 5.357468 1.081145 1.798697 12 H 4.625293 4.930136 5.511863 2.864516 3.884425 13 C 2.412393 2.247036 3.451160 3.708780 4.569371 14 H 3.381225 2.510783 4.347710 4.622874 5.552805 15 C 1.488296 3.436237 2.224190 2.498061 2.783068 16 H 2.176181 4.312513 2.450803 2.674388 2.515626 17 O 2.874460 3.192036 3.864220 3.958046 4.644228 18 S 2.649257 3.958681 3.421414 3.545195 3.850391 19 O 3.873302 5.272356 4.647127 3.330925 3.479012 11 12 13 14 15 11 H 0.000000 12 H 2.357478 0.000000 13 C 4.177882 3.464875 0.000000 14 H 4.923404 3.778601 1.107204 0.000000 15 C 3.499432 4.217344 2.634609 3.739417 0.000000 16 H 3.753939 4.908356 3.737396 4.842779 1.104249 17 O 4.525624 4.399554 1.458253 1.990631 2.671394 18 S 4.382097 5.064344 2.696705 3.565894 1.878587 19 O 4.016944 5.175379 3.630644 4.424709 2.690727 16 17 18 19 16 H 0.000000 17 O 3.680484 0.000000 18 S 2.515056 1.702746 0.000000 19 O 3.035505 2.580768 1.451373 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650858 -0.954821 0.531681 2 6 0 -1.445587 -0.071818 -0.357962 3 6 0 -2.679022 -0.316500 -0.786515 4 1 0 -3.228474 0.338460 -1.445700 5 6 0 -0.511901 1.892231 0.708972 6 6 0 0.128693 1.140076 1.615955 7 1 0 -0.876692 2.896309 0.852341 8 1 0 0.426643 1.474970 2.604076 9 6 0 -0.839038 -2.272568 0.642394 10 1 0 -0.230203 -2.918926 1.256363 11 1 0 -1.618997 -2.807662 0.118741 12 1 0 -3.229049 -1.211130 -0.526644 13 6 0 -0.753173 1.210656 -0.628365 14 1 0 -1.203541 1.854388 -1.408544 15 6 0 0.500446 -0.234482 1.183038 16 1 0 0.972283 -0.832124 1.982762 17 8 0 0.550278 0.931839 -1.219785 18 16 0 1.663070 0.071039 -0.260587 19 8 0 1.934915 -1.217783 -0.870112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4323847 1.1243934 0.9361151 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.5605902898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.021532 0.015549 0.000999 Ang= -3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.292337901441E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002288275 -0.004902117 -0.002468669 2 6 -0.007962969 -0.012403309 0.014432664 3 6 -0.009846009 -0.001365069 0.001457513 4 1 0.000025071 0.001110606 0.000498419 5 6 -0.003466061 0.001854963 -0.000558979 6 6 0.004015067 0.001904649 -0.000237162 7 1 0.001200483 0.000515082 -0.000801116 8 1 -0.001519066 -0.000072340 0.001085784 9 6 -0.000056594 0.000643996 0.003282066 10 1 0.000557662 -0.000119067 -0.000242037 11 1 -0.000004131 0.000199745 -0.000207870 12 1 -0.000781338 -0.000346337 -0.000304267 13 6 0.019901878 0.011610760 -0.020421239 14 1 -0.001272211 0.002420851 0.001164133 15 6 0.000955707 -0.001760519 0.002835666 16 1 0.000635473 -0.000980525 -0.001882077 17 8 0.001303407 0.004956593 0.003999760 18 16 -0.000635898 0.001470387 0.000673270 19 8 -0.000762194 -0.004738350 -0.002305859 ------------------------------------------------------------------- Cartesian Forces: Max 0.020421239 RMS 0.005403980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026493438 RMS 0.003141402 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.25D-03 DEPred=-4.00D-03 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 5.0454D+00 1.7563D+00 Trust test= 5.62D-01 RLast= 5.85D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00889 0.00953 0.01167 0.01250 0.01827 Eigenvalues --- 0.01889 0.02034 0.02073 0.02077 0.02269 Eigenvalues --- 0.02406 0.04106 0.05535 0.05679 0.07306 Eigenvalues --- 0.07546 0.08402 0.10313 0.12256 0.12968 Eigenvalues --- 0.14778 0.15968 0.15998 0.15999 0.16067 Eigenvalues --- 0.16134 0.16735 0.18816 0.19432 0.20631 Eigenvalues --- 0.22910 0.25052 0.26675 0.28822 0.33655 Eigenvalues --- 0.33723 0.33926 0.35411 0.36615 0.37205 Eigenvalues --- 0.37240 0.37266 0.37728 0.39377 0.42429 Eigenvalues --- 0.45160 0.47338 0.51328 0.57848 0.69359 Eigenvalues --- 0.88915 RFO step: Lambda=-3.57781477D-03 EMin= 8.88638062D-03 Quartic linear search produced a step of -0.26589. Iteration 1 RMS(Cart)= 0.03408490 RMS(Int)= 0.00049630 Iteration 2 RMS(Cart)= 0.00057015 RMS(Int)= 0.00021535 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80467 0.00219 0.00022 -0.00131 -0.00134 2.80333 R2 2.52413 -0.00011 0.00055 -0.00223 -0.00167 2.52246 R3 2.84632 0.00426 0.00170 0.00205 0.00390 2.85021 R4 2.51048 0.01018 0.00294 0.00618 0.00912 2.51960 R5 2.80119 0.02649 0.02551 0.08565 0.11083 2.91202 R6 2.04003 0.00076 -0.00002 0.00189 0.00187 2.04190 R7 2.04442 0.00048 0.00196 -0.00485 -0.00289 2.04153 R8 2.53443 0.00288 0.00449 -0.01547 -0.01110 2.52333 R9 2.03688 0.00059 0.00060 -0.00061 -0.00001 2.03687 R10 2.87290 -0.00108 -0.00348 -0.00459 -0.00822 2.86468 R11 2.05043 -0.00062 -0.00019 -0.00196 -0.00215 2.04828 R12 2.81247 0.00427 0.00108 0.00463 0.00575 2.81822 R13 2.04004 0.00031 0.00009 0.00081 0.00089 2.04094 R14 2.04307 -0.00002 0.00011 -0.00060 -0.00048 2.04258 R15 2.09231 0.00196 0.00249 -0.00341 -0.00091 2.09140 R16 2.75570 -0.00365 -0.00027 -0.01769 -0.01780 2.73790 R17 2.08673 0.00024 -0.00196 0.00473 0.00276 2.08949 R18 3.55002 0.00151 0.00191 -0.00017 0.00181 3.55182 R19 3.21772 0.00224 0.00645 -0.00208 0.00475 3.22248 R20 2.74270 0.00505 -0.00328 0.01334 0.01006 2.75276 A1 2.16662 0.00024 0.00283 -0.00350 -0.00101 2.16561 A2 1.96491 0.00113 0.00207 -0.00358 -0.00120 1.96371 A3 2.14559 -0.00129 -0.00588 0.01124 0.00505 2.15064 A4 2.19069 -0.00058 0.00016 0.00083 0.00158 2.19226 A5 1.95407 -0.00378 -0.00623 0.00061 -0.00539 1.94867 A6 2.13435 0.00441 0.00715 -0.00428 0.00339 2.13774 A7 2.16251 -0.00032 0.00231 -0.00859 -0.00629 2.15622 A8 2.14939 0.00054 -0.00025 0.00276 0.00251 2.15190 A9 1.97101 -0.00021 -0.00199 0.00602 0.00402 1.97503 A10 2.20698 -0.00042 0.00143 -0.01086 -0.00932 2.19766 A11 2.00343 0.00019 -0.00352 0.00977 0.00650 2.00993 A12 2.07251 0.00025 0.00198 0.00067 0.00277 2.07528 A13 2.18209 -0.00049 -0.00032 -0.00626 -0.00666 2.17543 A14 2.02702 0.00090 0.00476 0.00001 0.00512 2.03213 A15 2.07301 -0.00041 -0.00579 0.00826 0.00241 2.07542 A16 2.16321 -0.00047 0.00032 -0.00368 -0.00338 2.15983 A17 2.15288 -0.00002 0.00099 -0.00348 -0.00251 2.15037 A18 1.96708 0.00049 -0.00131 0.00711 0.00577 1.97285 A19 1.87711 -0.00080 0.00532 -0.01978 -0.01428 1.86282 A20 2.02812 0.00062 0.00414 -0.01894 -0.01486 2.01327 A21 1.90296 -0.00008 -0.00009 -0.00030 -0.00063 1.90233 A22 2.00837 -0.00053 -0.00794 0.02006 0.01183 2.02020 A23 1.87615 -0.00021 -0.00671 0.00803 0.00116 1.87731 A24 1.76091 0.00109 0.00421 0.01489 0.01939 1.78029 A25 1.95688 0.00158 0.01583 -0.02270 -0.00624 1.95064 A26 1.96163 -0.00188 -0.00982 0.01664 0.00630 1.96794 A27 1.79109 0.00184 -0.00935 0.01713 0.00744 1.79853 A28 1.97787 0.00109 -0.00729 0.01744 0.00981 1.98768 A29 1.80073 -0.00239 -0.01228 0.02481 0.01194 1.81267 A30 1.96072 -0.00021 0.02457 -0.05545 -0.03048 1.93024 A31 2.04019 0.00124 0.00146 -0.00086 0.00044 2.04063 A32 1.68168 0.00059 -0.00095 0.00662 0.00566 1.68733 A33 1.86944 0.00086 0.01289 -0.02702 -0.01412 1.85532 A34 1.91213 0.00215 0.00000 0.01548 0.01571 1.92784 D1 0.43203 -0.00191 0.00082 -0.05472 -0.05408 0.37795 D2 -2.80519 -0.00100 0.02896 -0.08815 -0.05877 -2.86396 D3 -2.82499 -0.00119 -0.00782 -0.01449 -0.02260 -2.84759 D4 0.22098 -0.00027 0.02031 -0.04791 -0.02729 0.19369 D5 3.09100 0.00027 -0.00762 0.01734 0.00967 3.10067 D6 -0.04458 0.00060 -0.00615 0.02874 0.02254 -0.02205 D7 0.07645 -0.00070 0.00116 -0.02587 -0.02465 0.05180 D8 -3.05914 -0.00036 0.00263 -0.01447 -0.01178 -3.07092 D9 0.70137 -0.00100 -0.03314 0.06175 0.02889 0.73026 D10 2.95337 0.00025 -0.03836 0.08056 0.04249 2.99586 D11 -1.21968 0.00018 -0.01977 0.03328 0.01381 -1.20587 D12 -2.55404 -0.00018 -0.04084 0.10032 0.05960 -2.49444 D13 -0.30204 0.00108 -0.04607 0.11913 0.07320 -0.22884 D14 1.80809 0.00100 -0.02747 0.07185 0.04452 1.85261 D15 -3.12562 -0.00053 0.00351 -0.03072 -0.02730 3.13026 D16 -0.01071 -0.00030 0.01108 -0.02131 -0.01033 -0.02104 D17 0.12091 -0.00108 -0.02745 0.00567 -0.02168 0.09924 D18 -3.04735 -0.00085 -0.01988 0.01508 -0.00471 -3.05206 D19 -1.02595 -0.00027 -0.00819 0.02633 0.01800 -1.00795 D20 2.97757 0.00069 -0.00552 0.03242 0.02662 3.00419 D21 1.00338 -0.00100 -0.01329 0.02496 0.01141 1.01479 D22 2.02358 0.00031 0.01895 -0.00553 0.01339 2.03697 D23 -0.25609 0.00127 0.02161 0.00056 0.02201 -0.23408 D24 -2.23028 -0.00041 0.01384 -0.00691 0.00680 -2.22348 D25 -0.07807 -0.00005 -0.01588 0.04988 0.03392 -0.04415 D26 3.11409 -0.00020 0.00312 0.00220 0.00536 3.11946 D27 3.08882 -0.00112 -0.03365 0.06963 0.03573 3.12455 D28 -0.00220 -0.00127 -0.01465 0.02194 0.00717 0.00497 D29 0.93805 -0.00005 0.00233 -0.01473 -0.01229 0.92576 D30 -3.05454 -0.00036 0.00614 -0.04202 -0.03579 -3.09033 D31 -1.10881 0.00057 0.00325 -0.00830 -0.00483 -1.11364 D32 -2.18034 -0.00102 -0.01396 0.00358 -0.01043 -2.19076 D33 0.11026 -0.00133 -0.01015 -0.02371 -0.03392 0.07634 D34 2.05599 -0.00040 -0.01305 0.01000 -0.00297 2.05302 D35 -0.83977 -0.00194 0.02682 -0.06409 -0.03765 -0.87743 D36 -3.08326 -0.00166 0.03321 -0.08240 -0.04945 -3.13270 D37 1.07518 -0.00044 0.01530 -0.04056 -0.02543 1.04974 D38 2.34906 -0.00208 0.04424 -0.10821 -0.06421 2.28485 D39 0.10558 -0.00179 0.05062 -0.12652 -0.07600 0.02958 D40 -2.01917 -0.00057 0.03271 -0.08469 -0.05199 -2.07116 D41 -1.10007 0.00192 0.00628 0.03075 0.03693 -1.06315 D42 0.92987 0.00081 0.00889 0.01160 0.02040 0.95027 D43 3.03947 0.00066 -0.00077 0.04470 0.04391 3.08338 D44 0.99810 0.00313 0.00958 0.02765 0.03736 1.03546 D45 -0.96974 0.00038 0.00659 0.01523 0.02193 -0.94781 D46 -1.03804 0.00160 -0.00007 0.03687 0.03685 -1.00119 D47 -3.00588 -0.00115 -0.00305 0.02445 0.02143 -2.98445 D48 3.10886 0.00191 0.00401 0.02989 0.03400 -3.14032 D49 1.14102 -0.00084 0.00103 0.01747 0.01857 1.15960 D50 0.07602 -0.00011 -0.00456 -0.02747 -0.03207 0.04395 D51 2.00837 0.00162 0.00913 -0.05023 -0.04105 1.96732 Item Value Threshold Converged? Maximum Force 0.026493 0.000450 NO RMS Force 0.003141 0.000300 NO Maximum Displacement 0.123884 0.001800 NO RMS Displacement 0.034099 0.001200 NO Predicted change in Energy=-2.356002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503979 0.930566 0.016395 2 6 0 -0.213884 2.160136 -0.400111 3 6 0 -1.465901 2.477747 -0.069494 4 1 0 -1.953552 3.389232 -0.384024 5 6 0 1.870898 3.443010 -0.240176 6 6 0 2.506688 2.379127 0.256734 7 1 0 2.097544 4.473944 -0.022011 8 1 0 3.363752 2.427087 0.918540 9 6 0 -0.101461 -0.190755 0.413687 10 1 0 0.425480 -1.094798 0.681044 11 1 0 -1.175415 -0.290558 0.484283 12 1 0 -2.098898 1.843679 0.534154 13 6 0 0.711120 3.127380 -1.163923 14 1 0 0.209116 4.001265 -1.621249 15 6 0 1.996802 1.043265 -0.167032 16 1 0 2.547502 0.192791 0.275710 17 8 0 1.249236 2.447473 -2.324643 18 16 0 2.194768 1.058010 -2.036064 19 8 0 1.514433 -0.132118 -2.528710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483457 0.000000 3 C 2.506306 1.333316 0.000000 4 H 3.499261 2.130112 1.080526 0.000000 5 C 2.871702 2.453093 3.477800 3.827532 0.000000 6 C 2.483331 2.807297 3.987181 4.617859 1.335289 7 H 3.885415 3.292320 4.084752 4.209398 1.077863 8 H 3.351379 3.822248 4.929941 5.558427 2.145538 9 C 1.334826 2.490300 3.035797 4.108879 4.185928 10 H 2.133078 3.488879 4.111412 5.186587 4.850730 11 H 2.128480 2.777156 2.838056 3.860092 4.872822 12 H 2.806567 2.127504 1.080332 1.803582 4.349337 13 C 2.502408 1.540975 2.521749 2.788778 1.515921 14 H 3.492565 2.249414 2.744947 2.565627 2.231711 15 C 1.508266 2.487742 3.749342 4.599559 2.404159 16 H 2.188046 3.457229 4.631155 5.559853 3.359741 17 O 2.887365 2.434566 3.529672 3.861446 2.392188 18 S 2.662254 3.113299 4.391304 5.037101 3.003053 19 O 2.937325 3.573856 4.662781 5.387625 4.259812 6 7 8 9 10 6 C 0.000000 7 H 2.152524 0.000000 8 H 1.083902 2.584094 0.000000 9 C 3.664883 5.175411 4.372147 0.000000 10 H 4.071808 5.856704 4.592768 1.080019 0.000000 11 H 4.553776 5.802506 5.308314 1.080889 1.802327 12 H 4.644899 4.983748 5.507146 2.853628 3.876689 13 C 2.408779 2.244854 3.444346 3.762866 4.616523 14 H 3.381862 2.519355 4.345146 4.670167 5.596180 15 C 1.491338 3.435221 2.227550 2.502548 2.785606 16 H 2.186799 4.315018 2.464056 2.680140 2.514986 17 O 2.872171 3.182504 3.871670 4.035230 4.718094 18 S 2.664501 3.966669 3.459852 3.582368 3.891997 19 O 3.879385 5.276303 4.674724 3.357417 3.523506 11 12 13 14 15 11 H 0.000000 12 H 2.326001 0.000000 13 C 4.237676 3.525273 0.000000 14 H 4.976941 3.824639 1.106720 0.000000 15 C 3.502321 4.231677 2.643919 3.749711 0.000000 16 H 3.759952 4.937739 3.749221 4.854996 1.105711 17 O 4.611487 4.443793 1.448833 1.997720 2.680661 18 S 4.419154 5.065458 2.691493 3.574582 1.879544 19 O 4.042093 5.132356 3.623849 4.428565 2.681740 16 17 18 19 16 H 0.000000 17 O 3.678441 0.000000 18 S 2.493457 1.705261 0.000000 19 O 3.006256 2.601204 1.456696 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697325 -0.945039 0.512990 2 6 0 -1.441715 -0.022093 -0.378468 3 6 0 -2.678265 -0.215595 -0.838068 4 1 0 -3.193482 0.485297 -1.479034 5 6 0 -0.423751 1.903800 0.749516 6 6 0 0.155266 1.096197 1.641432 7 1 0 -0.742436 2.917883 0.928025 8 1 0 0.412429 1.381271 2.655061 9 6 0 -0.973498 -2.244502 0.642935 10 1 0 -0.405175 -2.919333 1.265873 11 1 0 -1.782943 -2.732945 0.118966 12 1 0 -3.263612 -1.095334 -0.613244 13 6 0 -0.666740 1.288740 -0.614549 14 1 0 -1.099778 1.964596 -1.376472 15 6 0 0.484616 -0.281251 1.174254 16 1 0 0.953972 -0.916272 1.948238 17 8 0 0.625759 0.975456 -1.189368 18 16 0 1.669158 0.000201 -0.257644 19 8 0 1.857112 -1.296695 -0.893802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4093109 1.1231053 0.9323178 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7848211773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.009118 0.004204 0.023020 Ang= -2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.309722272187E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678073 0.000370057 -0.003406279 2 6 0.005085778 0.007998871 -0.000011520 3 6 0.001576012 0.000119066 -0.002487701 4 1 0.000012483 0.000101340 0.000144695 5 6 -0.007866412 0.007188329 -0.002487085 6 6 0.005925703 -0.006261554 0.002805982 7 1 0.000773744 0.001408036 -0.000857020 8 1 -0.000040706 -0.000921163 0.000628659 9 6 0.000518034 -0.000668281 0.002050269 10 1 0.000112245 -0.000031442 0.000027560 11 1 -0.000090518 -0.000153078 0.000092713 12 1 -0.000728771 -0.000708490 -0.000351406 13 6 -0.002170274 -0.008690511 -0.001632565 14 1 -0.001040994 0.000198970 0.001921185 15 6 0.000885798 -0.001366716 0.001268483 16 1 -0.000192684 0.000338426 -0.000384713 17 8 0.000005668 0.002301562 0.003687476 18 16 -0.003039945 -0.001033792 0.000265492 19 8 0.000952912 -0.000189630 -0.001274224 ------------------------------------------------------------------- Cartesian Forces: Max 0.008690511 RMS 0.002801963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008880854 RMS 0.001474782 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.74D-03 DEPred=-2.36D-03 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 5.0454D+00 8.2747D-01 Trust test= 7.38D-01 RLast= 2.76D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00899 0.00958 0.01155 0.01264 0.01829 Eigenvalues --- 0.01870 0.01976 0.02073 0.02075 0.02227 Eigenvalues --- 0.02381 0.04026 0.05446 0.05726 0.07253 Eigenvalues --- 0.07624 0.08451 0.10410 0.12102 0.12782 Eigenvalues --- 0.15379 0.15966 0.15997 0.15999 0.16078 Eigenvalues --- 0.16128 0.16792 0.19026 0.19464 0.21189 Eigenvalues --- 0.23498 0.25415 0.28217 0.30444 0.33654 Eigenvalues --- 0.33708 0.34153 0.35143 0.36474 0.37217 Eigenvalues --- 0.37242 0.37266 0.38128 0.39314 0.44792 Eigenvalues --- 0.45426 0.48988 0.51617 0.56271 0.69185 Eigenvalues --- 0.88666 RFO step: Lambda=-9.99342038D-04 EMin= 8.99138699D-03 Quartic linear search produced a step of -0.15328. Iteration 1 RMS(Cart)= 0.02966648 RMS(Int)= 0.00042060 Iteration 2 RMS(Cart)= 0.00060211 RMS(Int)= 0.00009123 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00009123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80333 0.00167 0.00021 0.00361 0.00388 2.80720 R2 2.52246 0.00112 0.00026 0.00028 0.00053 2.52299 R3 2.85021 -0.00052 -0.00060 0.00055 -0.00010 2.85011 R4 2.51960 -0.00159 -0.00140 0.00314 0.00174 2.52134 R5 2.91202 -0.00796 -0.01699 -0.00010 -0.01701 2.89501 R6 2.04190 0.00004 -0.00029 0.00073 0.00044 2.04234 R7 2.04153 0.00065 0.00044 0.00273 0.00318 2.04471 R8 2.52333 0.00888 0.00170 0.01968 0.02137 2.54471 R9 2.03687 0.00134 0.00000 0.00410 0.00410 2.04097 R10 2.86468 -0.00146 0.00126 -0.00497 -0.00366 2.86101 R11 2.04828 0.00031 0.00033 -0.00027 0.00006 2.04834 R12 2.81822 0.00008 -0.00088 0.00452 0.00359 2.82181 R13 2.04094 0.00009 -0.00014 0.00053 0.00040 2.04134 R14 2.04258 0.00011 0.00007 0.00028 0.00035 2.04294 R15 2.09140 -0.00016 0.00014 0.00217 0.00231 2.09371 R16 2.73790 -0.00337 0.00273 -0.01286 -0.01019 2.72770 R17 2.08949 -0.00051 -0.00042 -0.00123 -0.00165 2.08784 R18 3.55182 0.00029 -0.00028 -0.00017 -0.00041 3.55141 R19 3.22248 0.00033 -0.00073 0.00090 0.00012 3.22260 R20 2.75276 0.00014 -0.00154 0.00114 -0.00040 2.75236 A1 2.16561 0.00164 0.00015 0.00877 0.00889 2.17451 A2 1.96371 -0.00018 0.00018 0.00040 0.00066 1.96437 A3 2.15064 -0.00146 -0.00077 -0.00777 -0.00860 2.14204 A4 2.19226 0.00053 -0.00024 0.00315 0.00245 2.19471 A5 1.94867 0.00147 0.00083 0.00264 0.00334 1.95201 A6 2.13774 -0.00190 -0.00052 -0.00146 -0.00246 2.13528 A7 2.15622 -0.00002 0.00096 -0.00008 0.00079 2.15701 A8 2.15190 0.00010 -0.00038 0.00151 0.00103 2.15293 A9 1.97503 -0.00008 -0.00062 -0.00161 -0.00232 1.97271 A10 2.19766 0.00089 0.00143 0.00148 0.00270 2.20036 A11 2.00993 -0.00106 -0.00100 -0.00228 -0.00338 2.00655 A12 2.07528 0.00019 -0.00042 0.00160 0.00096 2.07624 A13 2.17543 0.00170 0.00102 0.00704 0.00806 2.18349 A14 2.03213 -0.00146 -0.00078 -0.00202 -0.00282 2.02931 A15 2.07542 -0.00023 -0.00037 -0.00471 -0.00507 2.07035 A16 2.15983 -0.00022 0.00052 -0.00225 -0.00173 2.15810 A17 2.15037 0.00028 0.00039 0.00185 0.00224 2.15261 A18 1.97285 -0.00006 -0.00088 0.00037 -0.00051 1.97234 A19 1.86282 0.00102 0.00219 0.00460 0.00682 1.86964 A20 2.01327 -0.00092 0.00228 -0.01016 -0.00794 2.00533 A21 1.90233 -0.00019 0.00010 0.00265 0.00279 1.90511 A22 2.02020 -0.00105 -0.00181 -0.00587 -0.00768 2.01252 A23 1.87731 0.00034 -0.00018 -0.00343 -0.00361 1.87370 A24 1.78029 0.00088 -0.00297 0.01315 0.01022 1.79051 A25 1.95064 -0.00029 0.00096 0.00298 0.00395 1.95459 A26 1.96794 0.00098 -0.00097 0.00154 0.00059 1.96853 A27 1.79853 -0.00144 -0.00114 -0.00966 -0.01082 1.78771 A28 1.98768 -0.00057 -0.00150 0.00166 0.00014 1.98783 A29 1.81267 0.00075 -0.00183 0.00231 0.00049 1.81316 A30 1.93024 0.00048 0.00467 0.00000 0.00464 1.93488 A31 2.04063 0.00171 -0.00007 0.00210 0.00188 2.04251 A32 1.68733 -0.00066 -0.00087 0.00226 0.00134 1.68867 A33 1.85532 0.00240 0.00216 0.01414 0.01629 1.87161 A34 1.92784 -0.00002 -0.00241 0.01134 0.00879 1.93663 D1 0.37795 -0.00106 0.00829 -0.07857 -0.07048 0.30747 D2 -2.86396 -0.00006 0.00901 -0.03051 -0.02162 -2.88558 D3 -2.84759 -0.00102 0.00346 -0.06083 -0.05747 -2.90506 D4 0.19369 -0.00001 0.00418 -0.01277 -0.00862 0.18507 D5 3.10067 0.00009 -0.00148 0.00634 0.00486 3.10553 D6 -0.02205 0.00003 -0.00345 0.00868 0.00522 -0.01683 D7 0.05180 -0.00005 0.00378 -0.01375 -0.00997 0.04183 D8 -3.07092 -0.00010 0.00181 -0.01141 -0.00961 -3.08053 D9 0.73026 0.00073 -0.00443 0.00554 0.00107 0.73133 D10 2.99586 0.00054 -0.00651 0.01181 0.00528 3.00114 D11 -1.20587 0.00072 -0.00212 0.00668 0.00452 -1.20135 D12 -2.49444 0.00094 -0.00914 0.02402 0.01476 -2.47968 D13 -0.22884 0.00075 -0.01122 0.03028 0.01897 -0.20987 D14 1.85261 0.00094 -0.00682 0.02515 0.01821 1.87083 D15 3.13026 0.00051 0.00418 0.02012 0.02427 -3.12866 D16 -0.02104 -0.00008 0.00158 -0.00512 -0.00357 -0.02461 D17 0.09924 -0.00080 0.00332 -0.03311 -0.02976 0.06948 D18 -3.05206 -0.00138 0.00072 -0.05835 -0.05760 -3.10966 D19 -1.00795 -0.00123 -0.00276 0.00644 0.00365 -1.00430 D20 3.00419 0.00004 -0.00408 0.01847 0.01442 3.01861 D21 1.01479 -0.00039 -0.00175 0.00618 0.00445 1.01924 D22 2.03697 -0.00011 -0.00205 0.05305 0.05088 2.08786 D23 -0.23408 0.00117 -0.00337 0.06508 0.06166 -0.17241 D24 -2.22348 0.00073 -0.00104 0.05279 0.05169 -2.17179 D25 -0.04415 0.00072 -0.00520 0.03745 0.03233 -0.01182 D26 3.11946 0.00031 -0.00082 0.02086 0.02009 3.13955 D27 3.12455 0.00019 -0.00548 0.00211 -0.00332 3.12123 D28 0.00497 -0.00022 -0.00110 -0.01448 -0.01556 -0.01059 D29 0.92576 0.00073 0.00188 0.00597 0.00791 0.93367 D30 -3.09033 -0.00047 0.00549 -0.00853 -0.00302 -3.09335 D31 -1.11364 0.00027 0.00074 0.00227 0.00302 -1.11062 D32 -2.19076 0.00023 0.00160 -0.02673 -0.02506 -2.21582 D33 0.07634 -0.00097 0.00520 -0.04123 -0.03599 0.04035 D34 2.05302 -0.00024 0.00045 -0.03043 -0.02994 2.02308 D35 -0.87743 0.00110 0.00577 0.01083 0.01656 -0.86086 D36 -3.13270 0.00048 0.00758 0.00454 0.01204 -3.12066 D37 1.04974 -0.00029 0.00390 0.00212 0.00596 1.05570 D38 2.28485 0.00068 0.00984 -0.00492 0.00499 2.28984 D39 0.02958 0.00006 0.01165 -0.01120 0.00046 0.03004 D40 -2.07116 -0.00071 0.00797 -0.01363 -0.00562 -2.07678 D41 -1.06315 0.00063 -0.00566 0.02517 0.01949 -1.04365 D42 0.95027 0.00191 -0.00313 0.03011 0.02702 0.97729 D43 3.08338 0.00131 -0.00673 0.02854 0.02179 3.10517 D44 1.03546 -0.00064 -0.00573 0.01991 0.01416 1.04961 D45 -0.94781 -0.00099 -0.00336 0.00329 -0.00011 -0.94792 D46 -1.00119 -0.00005 -0.00565 0.01954 0.01386 -0.98733 D47 -2.98445 -0.00039 -0.00328 0.00292 -0.00041 -2.98486 D48 -3.14032 -0.00008 -0.00521 0.01616 0.01090 -3.12942 D49 1.15960 -0.00042 -0.00285 -0.00046 -0.00337 1.15623 D50 0.04395 -0.00098 0.00492 -0.03171 -0.02686 0.01709 D51 1.96732 0.00135 0.00629 -0.01220 -0.00593 1.96139 Item Value Threshold Converged? Maximum Force 0.008881 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.150620 0.001800 NO RMS Displacement 0.029712 0.001200 NO Predicted change in Energy=-5.987814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507461 0.934557 0.024797 2 6 0 -0.207367 2.169677 -0.387797 3 6 0 -1.476064 2.468255 -0.102405 4 1 0 -1.965595 3.374027 -0.431012 5 6 0 1.877423 3.447586 -0.228407 6 6 0 2.526450 2.370651 0.253575 7 1 0 2.120906 4.480133 -0.025838 8 1 0 3.391897 2.404484 0.905322 9 6 0 -0.090660 -0.184189 0.440935 10 1 0 0.443042 -1.084897 0.706985 11 1 0 -1.163186 -0.286695 0.529851 12 1 0 -2.131053 1.811250 0.454449 13 6 0 0.711911 3.135029 -1.142755 14 1 0 0.203669 4.016807 -1.580583 15 6 0 1.999758 1.038348 -0.167517 16 1 0 2.547722 0.182895 0.266766 17 8 0 1.244712 2.468713 -2.307084 18 16 0 2.165878 1.058777 -2.039376 19 8 0 1.475303 -0.118926 -2.546795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485509 0.000000 3 C 2.510534 1.334237 0.000000 4 H 3.503538 2.131593 1.080762 0.000000 5 C 2.873365 2.450471 3.495833 3.849058 0.000000 6 C 2.488177 2.815228 4.019499 4.653374 1.346600 7 H 3.895752 3.300012 4.122101 4.252896 1.080033 8 H 3.354994 3.831710 4.971583 5.606115 2.160333 9 C 1.335108 2.498221 3.041385 4.115407 4.184635 10 H 2.132539 3.494829 4.118612 5.194090 4.845184 11 H 2.130164 2.790956 2.843834 3.868851 4.874949 12 H 2.813352 2.130356 1.082013 1.803798 4.383124 13 C 2.499411 1.531972 2.512798 2.780780 1.513982 14 H 3.488524 2.236868 2.721126 2.537791 2.225724 15 C 1.508214 2.489947 3.759018 4.609648 2.413111 16 H 2.187741 3.459231 4.642199 5.571378 3.369378 17 O 2.887013 2.425205 3.501890 3.826920 2.383152 18 S 2.650771 3.097435 4.359154 5.001628 3.011515 19 O 2.942725 3.567962 4.623755 5.340134 4.272778 6 7 8 9 10 6 C 0.000000 7 H 2.166207 0.000000 8 H 1.083937 2.605916 0.000000 9 C 3.662183 5.183127 4.364068 0.000000 10 H 4.060416 5.858482 4.572839 1.080229 0.000000 11 H 4.555353 5.815214 5.303981 1.081076 1.802352 12 H 4.695276 5.043091 5.572988 2.853974 3.882964 13 C 2.413827 2.245457 3.451180 3.764227 4.615365 14 H 3.386632 2.511514 4.352484 4.671353 5.596217 15 C 1.493237 3.446830 2.226064 2.496930 2.774218 16 H 2.187900 4.328285 2.460862 2.669484 2.496150 17 O 2.865212 3.165061 3.864464 4.046322 4.728152 18 S 2.666205 3.970143 3.461979 3.576153 3.886643 19 O 3.891654 5.284257 4.685941 3.373875 3.547639 11 12 13 14 15 11 H 0.000000 12 H 2.311672 0.000000 13 C 4.245209 3.519360 0.000000 14 H 4.984211 3.802205 1.107943 0.000000 15 C 3.499469 4.248273 2.646830 3.754186 0.000000 16 H 3.749743 4.957591 3.751272 4.858618 1.104838 17 O 4.630167 4.410682 1.443439 2.002042 2.682123 18 S 4.415188 5.024838 2.688637 3.579203 1.879326 19 O 4.056541 5.073347 3.625233 4.433385 2.697276 16 17 18 19 16 H 0.000000 17 O 3.680693 0.000000 18 S 2.496250 1.705325 0.000000 19 O 3.026104 2.608928 1.456486 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697066 -0.935656 0.530269 2 6 0 -1.440598 -0.009852 -0.362358 3 6 0 -2.658922 -0.220937 -0.863675 4 1 0 -3.163609 0.473114 -1.520661 5 6 0 -0.412307 1.914923 0.752393 6 6 0 0.187305 1.105109 1.645701 7 1 0 -0.706223 2.940464 0.920765 8 1 0 0.463323 1.386721 2.655368 9 6 0 -0.983934 -2.229988 0.688148 10 1 0 -0.412984 -2.897230 1.317193 11 1 0 -1.803853 -2.722534 0.184305 12 1 0 -3.229787 -1.121643 -0.680386 13 6 0 -0.669447 1.291779 -0.603230 14 1 0 -1.118928 1.967454 -1.357530 15 6 0 0.495651 -0.279642 1.179714 16 1 0 0.967691 -0.916169 1.949569 17 8 0 0.614570 0.980893 -1.184751 18 16 0 1.655611 -0.018001 -0.275588 19 8 0 1.834243 -1.310465 -0.922873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3962359 1.1263144 0.9382323 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7424667330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002183 -0.003176 0.002510 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316117760726E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001055235 0.001582998 -0.000843762 2 6 0.000577635 0.002324815 0.000213795 3 6 0.001338441 -0.001706431 -0.002843701 4 1 0.000345686 0.000287602 0.000645833 5 6 0.002152805 -0.003221457 0.002220882 6 6 -0.002507372 0.003090250 -0.001664189 7 1 0.000284396 -0.000561643 -0.000021642 8 1 -0.000606145 0.000062331 -0.000186411 9 6 -0.000165268 -0.000031285 0.001584917 10 1 -0.000013660 0.000002472 0.000032801 11 1 0.000084931 -0.000023397 -0.000012253 12 1 0.000322477 0.000262789 0.000275564 13 6 -0.000887850 -0.003372326 0.000349604 14 1 -0.000558559 0.000099694 0.000993378 15 6 0.000247684 0.000697007 0.000107560 16 1 0.000136460 0.000262327 -0.000388813 17 8 0.000253592 0.000321061 0.000763193 18 16 -0.000358782 -0.000585208 -0.001403116 19 8 0.000408764 0.000508401 0.000176359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372326 RMS 0.001211874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004951742 RMS 0.000759150 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -6.40D-04 DEPred=-5.99D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D+00 5.5430D-01 Trust test= 1.07D+00 RLast= 1.85D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00622 0.00938 0.01145 0.01240 0.01737 Eigenvalues --- 0.01888 0.01996 0.02072 0.02076 0.02339 Eigenvalues --- 0.02440 0.03933 0.05566 0.05729 0.07230 Eigenvalues --- 0.07611 0.08371 0.10389 0.12118 0.12980 Eigenvalues --- 0.15397 0.15973 0.15999 0.16004 0.16105 Eigenvalues --- 0.16138 0.16881 0.18940 0.19448 0.21266 Eigenvalues --- 0.23832 0.25320 0.28187 0.30427 0.33655 Eigenvalues --- 0.33678 0.34060 0.35271 0.36662 0.37216 Eigenvalues --- 0.37250 0.37272 0.38815 0.39560 0.44934 Eigenvalues --- 0.45436 0.49898 0.51476 0.69138 0.70388 Eigenvalues --- 0.88855 RFO step: Lambda=-5.52424471D-04 EMin= 6.22049905D-03 Quartic linear search produced a step of 0.14194. Iteration 1 RMS(Cart)= 0.04256523 RMS(Int)= 0.00047600 Iteration 2 RMS(Cart)= 0.00074489 RMS(Int)= 0.00010310 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80720 -0.00162 0.00055 -0.00082 -0.00029 2.80692 R2 2.52299 0.00059 0.00008 0.00141 0.00149 2.52448 R3 2.85011 0.00019 -0.00001 0.00084 0.00078 2.85089 R4 2.52134 -0.00258 0.00025 -0.00236 -0.00212 2.51923 R5 2.89501 -0.00334 -0.00241 -0.00232 -0.00471 2.89030 R6 2.04234 -0.00011 0.00006 0.00022 0.00029 2.04263 R7 2.04471 -0.00021 0.00045 0.00035 0.00080 2.04551 R8 2.54471 -0.00495 0.00303 -0.00571 -0.00262 2.54209 R9 2.04097 -0.00048 0.00058 0.00019 0.00077 2.04174 R10 2.86101 0.00015 -0.00052 0.00120 0.00074 2.86175 R11 2.04834 -0.00059 0.00001 -0.00202 -0.00201 2.04633 R12 2.82181 -0.00082 0.00051 -0.00039 0.00011 2.82192 R13 2.04134 0.00000 0.00006 0.00021 0.00026 2.04160 R14 2.04294 -0.00008 0.00005 -0.00013 -0.00008 2.04286 R15 2.09371 -0.00006 0.00033 0.00093 0.00126 2.09497 R16 2.72770 -0.00050 -0.00145 -0.00616 -0.00764 2.72007 R17 2.08784 -0.00029 -0.00023 -0.00063 -0.00086 2.08698 R18 3.55141 0.00066 -0.00006 0.00310 0.00305 3.55446 R19 3.22260 -0.00061 0.00002 -0.00331 -0.00333 3.21927 R20 2.75236 -0.00067 -0.00006 0.00102 0.00096 2.75332 A1 2.17451 0.00041 0.00126 0.00434 0.00575 2.18025 A2 1.96437 -0.00058 0.00009 -0.00224 -0.00258 1.96179 A3 2.14204 0.00019 -0.00122 -0.00108 -0.00217 2.13987 A4 2.19471 -0.00004 0.00035 -0.00054 -0.00016 2.19455 A5 1.95201 0.00032 0.00047 0.00408 0.00414 1.95615 A6 2.13528 -0.00029 -0.00035 -0.00289 -0.00321 2.13207 A7 2.15701 -0.00004 0.00011 -0.00016 -0.00036 2.15666 A8 2.15293 -0.00005 0.00015 0.00115 0.00099 2.15392 A9 1.97271 0.00012 -0.00033 0.00049 -0.00014 1.97257 A10 2.20036 -0.00040 0.00038 -0.00232 -0.00199 2.19837 A11 2.00655 0.00005 -0.00048 -0.00012 -0.00069 2.00586 A12 2.07624 0.00035 0.00014 0.00235 0.00244 2.07867 A13 2.18349 -0.00037 0.00114 0.00199 0.00311 2.18660 A14 2.02931 0.00057 -0.00040 -0.00142 -0.00198 2.02733 A15 2.07035 -0.00020 -0.00072 -0.00041 -0.00116 2.06919 A16 2.15810 0.00001 -0.00025 -0.00112 -0.00136 2.15673 A17 2.15261 0.00003 0.00032 0.00081 0.00112 2.15373 A18 1.97234 -0.00003 -0.00007 0.00028 0.00020 1.97254 A19 1.86964 -0.00008 0.00097 0.00460 0.00549 1.87513 A20 2.00533 -0.00072 -0.00113 -0.00966 -0.01073 1.99460 A21 1.90511 0.00069 0.00040 0.00217 0.00252 1.90763 A22 2.01252 0.00017 -0.00109 -0.00457 -0.00566 2.00686 A23 1.87370 -0.00005 -0.00051 -0.00111 -0.00163 1.87207 A24 1.79051 0.00010 0.00145 0.00942 0.01092 1.80143 A25 1.95459 -0.00072 0.00056 -0.00933 -0.00890 1.94569 A26 1.96853 0.00025 0.00008 0.00552 0.00570 1.97423 A27 1.78771 0.00060 -0.00154 0.00508 0.00352 1.79123 A28 1.98783 0.00001 0.00002 0.00061 0.00069 1.98852 A29 1.81316 0.00028 0.00007 0.01056 0.01066 1.82382 A30 1.93488 -0.00036 0.00066 -0.01202 -0.01135 1.92352 A31 2.04251 0.00026 0.00027 -0.00222 -0.00229 2.04022 A32 1.68867 -0.00114 0.00019 0.00043 0.00034 1.68901 A33 1.87161 0.00045 0.00231 -0.00151 0.00082 1.87244 A34 1.93663 0.00039 0.00125 0.00538 0.00662 1.94325 D1 0.30747 -0.00069 -0.01000 -0.07873 -0.08882 0.21865 D2 -2.88558 -0.00079 -0.00307 -0.06478 -0.06790 -2.95348 D3 -2.90506 -0.00045 -0.00816 -0.06280 -0.07099 -2.97605 D4 0.18507 -0.00054 -0.00122 -0.04886 -0.05007 0.13500 D5 3.10553 0.00015 0.00069 0.00722 0.00792 3.11345 D6 -0.01683 0.00014 0.00074 0.00946 0.01021 -0.00661 D7 0.04183 -0.00010 -0.00142 -0.01026 -0.01168 0.03015 D8 -3.08053 -0.00011 -0.00136 -0.00801 -0.00939 -3.08991 D9 0.73133 0.00046 0.00015 0.04248 0.04260 0.77392 D10 3.00114 0.00005 0.00075 0.03991 0.04066 3.04180 D11 -1.20135 0.00011 0.00064 0.03138 0.03206 -1.16929 D12 -2.47968 0.00071 0.00209 0.05832 0.06032 -2.41936 D13 -0.20987 0.00031 0.00269 0.05574 0.05838 -0.15149 D14 1.87083 0.00037 0.00259 0.04722 0.04978 1.92061 D15 -3.12866 -0.00070 0.00344 -0.02802 -0.02462 3.12991 D16 -0.02461 0.00033 -0.00051 0.02418 0.02363 -0.00098 D17 0.06948 -0.00062 -0.00422 -0.04355 -0.04773 0.02175 D18 -3.10966 0.00042 -0.00818 0.00866 0.00052 -3.10914 D19 -1.00430 0.00022 0.00052 0.02964 0.03020 -0.97410 D20 3.01861 0.00063 0.00205 0.03943 0.04148 3.06009 D21 1.01924 0.00048 0.00063 0.03192 0.03254 1.05178 D22 2.08786 0.00014 0.00722 0.04311 0.05035 2.13821 D23 -0.17241 0.00055 0.00875 0.05290 0.06163 -0.11078 D24 -2.17179 0.00040 0.00734 0.04538 0.05269 -2.11910 D25 -0.01182 0.00018 0.00459 0.02544 0.03006 0.01824 D26 3.13955 0.00003 0.00285 0.00491 0.00776 -3.13588 D27 3.12123 0.00017 -0.00047 0.01326 0.01285 3.13408 D28 -0.01059 0.00002 -0.00221 -0.00726 -0.00945 -0.02004 D29 0.93367 0.00053 0.00112 0.00247 0.00356 0.93723 D30 -3.09335 -0.00039 -0.00043 -0.01024 -0.01065 -3.10400 D31 -1.11062 -0.00021 0.00043 -0.00184 -0.00134 -1.11196 D32 -2.21582 0.00052 -0.00356 -0.00880 -0.01240 -2.22822 D33 0.04035 -0.00040 -0.00511 -0.02151 -0.02661 0.01374 D34 2.02308 -0.00022 -0.00425 -0.01311 -0.01730 2.00577 D35 -0.86086 -0.00015 0.00235 -0.01204 -0.00961 -0.87047 D36 -3.12066 0.00014 0.00171 -0.01189 -0.01020 -3.13086 D37 1.05570 0.00039 0.00085 -0.00451 -0.00373 1.05197 D38 2.28984 -0.00029 0.00071 -0.03118 -0.03036 2.25948 D39 0.03004 0.00001 0.00007 -0.03104 -0.03095 -0.00091 D40 -2.07678 0.00026 -0.00080 -0.02365 -0.02448 -2.10126 D41 -1.04365 -0.00031 0.00277 0.02231 0.02523 -1.01842 D42 0.97729 -0.00008 0.00384 0.02825 0.03211 1.00940 D43 3.10517 0.00014 0.00309 0.02730 0.03044 3.13561 D44 1.04961 -0.00018 0.00201 0.01916 0.02103 1.07065 D45 -0.94792 -0.00028 -0.00002 0.01359 0.01351 -0.93441 D46 -0.98733 0.00027 0.00197 0.02349 0.02541 -0.96192 D47 -2.98486 0.00018 -0.00006 0.01791 0.01789 -2.96697 D48 -3.12942 0.00028 0.00155 0.02277 0.02425 -3.10517 D49 1.15623 0.00019 -0.00048 0.01720 0.01673 1.17296 D50 0.01709 -0.00024 -0.00381 -0.03487 -0.03863 -0.02154 D51 1.96139 -0.00016 -0.00084 -0.03485 -0.03571 1.92568 Item Value Threshold Converged? Maximum Force 0.004952 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.164156 0.001800 NO RMS Displacement 0.042609 0.001200 NO Predicted change in Energy=-2.997529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512006 0.936272 0.029043 2 6 0 -0.203751 2.165079 -0.399917 3 6 0 -1.487172 2.440136 -0.166724 4 1 0 -1.970652 3.352325 -0.486931 5 6 0 1.883836 3.440079 -0.207250 6 6 0 2.534724 2.355763 0.251233 7 1 0 2.135590 4.468755 0.006766 8 1 0 3.392346 2.374031 0.912115 9 6 0 -0.076784 -0.167158 0.498498 10 1 0 0.463949 -1.058768 0.781046 11 1 0 -1.146742 -0.266387 0.616719 12 1 0 -2.150740 1.775957 0.371988 13 6 0 0.719125 3.143248 -1.128477 14 1 0 0.205362 4.036838 -1.536588 15 6 0 2.001554 1.032489 -0.189905 16 1 0 2.556180 0.168079 0.216107 17 8 0 1.254995 2.506704 -2.303006 18 16 0 2.139965 1.070570 -2.065359 19 8 0 1.418416 -0.087531 -2.576249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485356 0.000000 3 C 2.509311 1.333118 0.000000 4 H 3.502446 2.130507 1.080913 0.000000 5 C 2.864751 2.453725 3.516422 3.865619 0.000000 6 C 2.481071 2.821277 4.044435 4.672947 1.345214 7 H 3.887796 3.308297 4.155694 4.283851 1.080443 8 H 3.338162 3.833667 4.997795 5.628156 2.159870 9 C 1.335897 2.502519 3.038041 4.116377 4.165845 10 H 2.132605 3.497669 4.116730 5.195458 4.820003 11 H 2.131477 2.799072 2.838123 3.871943 4.858108 12 H 2.812987 2.130263 1.082436 1.804192 4.402570 13 C 2.500698 1.529481 2.507405 2.773121 1.514371 14 H 3.486938 2.227751 2.700121 2.511051 2.222733 15 C 1.508626 2.488019 3.762077 4.609587 2.410528 16 H 2.191749 3.461896 4.653762 5.579059 3.367085 17 O 2.908047 2.422064 3.476724 3.797105 2.378829 18 S 2.656089 3.076468 4.317019 4.959337 3.022043 19 O 2.942328 3.527336 4.542835 5.261525 4.274670 6 7 8 9 10 6 C 0.000000 7 H 2.164210 0.000000 8 H 1.082873 2.605180 0.000000 9 C 3.639539 5.160241 4.320137 0.000000 10 H 4.028378 5.826440 4.514066 1.080368 0.000000 11 H 4.534583 5.793730 5.259504 1.081033 1.802552 12 H 4.722746 5.075152 5.601360 2.844818 3.878090 13 C 2.412495 2.247692 3.449901 3.773500 4.622589 14 H 3.383526 2.508840 4.349476 4.679184 5.603882 15 C 1.493294 3.444498 2.224519 2.496506 2.771341 16 H 2.188072 4.326261 2.459639 2.669201 2.490330 17 O 2.860879 3.155969 3.863014 4.095313 4.780138 18 S 2.678462 3.980124 3.483220 3.608228 3.930030 19 O 3.900062 5.286402 4.703655 3.419946 3.622947 11 12 13 14 15 11 H 0.000000 12 H 2.288902 0.000000 13 C 4.260607 3.515253 0.000000 14 H 4.998265 3.782256 1.108608 0.000000 15 C 3.499927 4.255587 2.642129 3.750464 0.000000 16 H 3.749784 4.976411 3.746239 4.854440 1.104382 17 O 4.688620 4.391881 1.439397 2.007595 2.682510 18 S 4.447858 4.984815 2.681889 3.580648 1.880941 19 O 4.099642 4.990347 3.608737 4.422987 2.699839 16 17 18 19 16 H 0.000000 17 O 3.675348 0.000000 18 S 2.488536 1.703564 0.000000 19 O 3.026069 2.613698 1.456996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736013 -0.910041 0.534820 2 6 0 -1.421948 0.041725 -0.376177 3 6 0 -2.615903 -0.142957 -0.939710 4 1 0 -3.087750 0.579564 -1.590630 5 6 0 -0.347651 1.917178 0.785429 6 6 0 0.226740 1.077491 1.665543 7 1 0 -0.602076 2.951189 0.968316 8 1 0 0.495878 1.327301 2.684254 9 6 0 -1.103231 -2.179226 0.732153 10 1 0 -0.572938 -2.860498 1.381655 11 1 0 -1.951826 -2.636186 0.242555 12 1 0 -3.217576 -1.029273 -0.784469 13 6 0 -0.614057 1.323978 -0.582219 14 1 0 -1.052987 2.025825 -1.319622 15 6 0 0.489518 -0.309071 1.177360 16 1 0 0.951490 -0.969780 1.932149 17 8 0 0.662070 0.994420 -1.160801 18 16 0 1.650697 -0.081343 -0.284742 19 8 0 1.758169 -1.369561 -0.956889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3805335 1.1275705 0.9476391 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7845026266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.003464 0.002502 0.019424 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.319854975140E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000969341 0.000315512 -0.000111849 2 6 0.000643251 -0.000187296 -0.000584298 3 6 0.000451984 0.000166407 0.000990273 4 1 -0.000152153 -0.000331903 -0.000530927 5 6 0.002639886 -0.001829071 0.000961054 6 6 -0.002844815 0.001554943 -0.000646330 7 1 -0.000284097 -0.000646659 0.000163553 8 1 0.000250128 0.000214911 -0.000447369 9 6 0.000186212 0.000795127 0.000628232 10 1 -0.000109032 0.000127999 0.000045315 11 1 0.000172678 0.000062337 0.000002556 12 1 0.000122323 -0.000084343 -0.000631180 13 6 -0.001325537 -0.000190331 0.002162077 14 1 0.000055549 0.000037692 0.000090656 15 6 0.000229922 0.000142488 -0.000848594 16 1 -0.000102994 0.000112299 0.000209016 17 8 0.000276518 -0.000651003 -0.001036199 18 16 0.000240885 -0.000717765 -0.001072439 19 8 0.000518634 0.001108656 0.000656454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844815 RMS 0.000843802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003144567 RMS 0.000488017 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.74D-04 DEPred=-3.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D+00 7.6290D-01 Trust test= 1.25D+00 RLast= 2.54D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00311 0.00937 0.01142 0.01246 0.01745 Eigenvalues --- 0.01884 0.02072 0.02073 0.02328 0.02414 Eigenvalues --- 0.02695 0.04082 0.05726 0.05804 0.07219 Eigenvalues --- 0.07645 0.08375 0.10356 0.12020 0.13033 Eigenvalues --- 0.15418 0.15990 0.16001 0.16036 0.16097 Eigenvalues --- 0.16142 0.16925 0.18835 0.19455 0.21355 Eigenvalues --- 0.23698 0.25677 0.28020 0.30318 0.33657 Eigenvalues --- 0.33725 0.34291 0.35528 0.36932 0.37216 Eigenvalues --- 0.37249 0.37273 0.39003 0.39637 0.44884 Eigenvalues --- 0.46065 0.51411 0.52603 0.68730 0.69303 Eigenvalues --- 0.89132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.00361277D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45965 -0.45965 Iteration 1 RMS(Cart)= 0.06817060 RMS(Int)= 0.00122846 Iteration 2 RMS(Cart)= 0.00197383 RMS(Int)= 0.00022272 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00022271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80692 -0.00127 -0.00013 -0.00117 -0.00132 2.80559 R2 2.52448 -0.00069 0.00069 -0.00276 -0.00208 2.52240 R3 2.85089 0.00016 0.00036 0.00036 0.00065 2.85154 R4 2.51923 -0.00049 -0.00097 0.00011 -0.00087 2.51836 R5 2.89030 -0.00111 -0.00216 -0.00650 -0.00861 2.88170 R6 2.04263 -0.00005 0.00013 0.00008 0.00021 2.04284 R7 2.04551 -0.00034 0.00037 0.00057 0.00094 2.04644 R8 2.54209 -0.00314 -0.00120 -0.00408 -0.00518 2.53690 R9 2.04174 -0.00065 0.00036 -0.00105 -0.00070 2.04104 R10 2.86175 0.00024 0.00034 0.00082 0.00125 2.86299 R11 2.04633 -0.00007 -0.00092 -0.00064 -0.00156 2.04477 R12 2.82192 -0.00062 0.00005 -0.00076 -0.00071 2.82120 R13 2.04160 -0.00015 0.00012 -0.00045 -0.00033 2.04127 R14 2.04286 -0.00018 -0.00004 -0.00053 -0.00057 2.04229 R15 2.09497 -0.00003 0.00058 0.00115 0.00173 2.09669 R16 2.72007 0.00123 -0.00351 -0.00048 -0.00403 2.71603 R17 2.08698 -0.00006 -0.00040 -0.00035 -0.00075 2.08623 R18 3.55446 0.00032 0.00140 0.00137 0.00277 3.55723 R19 3.21927 -0.00029 -0.00153 -0.00243 -0.00404 3.21523 R20 2.75332 -0.00137 0.00044 -0.00126 -0.00082 2.75251 A1 2.18025 -0.00019 0.00264 0.00319 0.00619 2.18644 A2 1.96179 -0.00016 -0.00118 -0.00091 -0.00314 1.95865 A3 2.13987 0.00036 -0.00100 -0.00147 -0.00213 2.13774 A4 2.19455 -0.00028 -0.00007 -0.00123 -0.00111 2.19343 A5 1.95615 0.00013 0.00190 0.00346 0.00437 1.96052 A6 2.13207 0.00015 -0.00148 -0.00156 -0.00285 2.12923 A7 2.15666 0.00008 -0.00016 0.00091 0.00015 2.15680 A8 2.15392 -0.00011 0.00045 0.00040 0.00026 2.15418 A9 1.97257 0.00004 -0.00007 -0.00064 -0.00130 1.97127 A10 2.19837 -0.00004 -0.00092 -0.00036 -0.00122 2.19714 A11 2.00586 -0.00008 -0.00032 -0.00040 -0.00089 2.00498 A12 2.07867 0.00012 0.00112 0.00080 0.00197 2.08064 A13 2.18660 -0.00054 0.00143 0.00084 0.00233 2.18893 A14 2.02733 0.00066 -0.00091 -0.00038 -0.00159 2.02574 A15 2.06919 -0.00012 -0.00053 -0.00049 -0.00096 2.06823 A16 2.15673 0.00009 -0.00063 -0.00045 -0.00108 2.15566 A17 2.15373 -0.00008 0.00052 0.00053 0.00104 2.15478 A18 1.97254 -0.00001 0.00009 -0.00002 0.00007 1.97261 A19 1.87513 -0.00005 0.00252 0.00844 0.01072 1.88585 A20 1.99460 -0.00012 -0.00493 -0.00281 -0.00752 1.98707 A21 1.90763 0.00032 0.00116 -0.00244 -0.00138 1.90625 A22 2.00686 0.00021 -0.00260 -0.00362 -0.00615 2.00072 A23 1.87207 -0.00024 -0.00075 -0.00398 -0.00468 1.86739 A24 1.80143 -0.00011 0.00502 0.00372 0.00877 1.81020 A25 1.94569 -0.00057 -0.00409 -0.00992 -0.01437 1.93132 A26 1.97423 0.00002 0.00262 0.00312 0.00599 1.98022 A27 1.79123 0.00072 0.00162 0.00699 0.00857 1.79980 A28 1.98852 0.00006 0.00032 -0.00034 0.00009 1.98861 A29 1.82382 -0.00001 0.00490 0.00686 0.01188 1.83570 A30 1.92352 -0.00015 -0.00522 -0.00564 -0.01089 1.91263 A31 2.04022 -0.00016 -0.00105 -0.00123 -0.00283 2.03739 A32 1.68901 -0.00046 0.00015 -0.00049 -0.00081 1.68819 A33 1.87244 -0.00022 0.00038 -0.00116 -0.00074 1.87170 A34 1.94325 0.00004 0.00304 0.00181 0.00483 1.94808 D1 0.21865 -0.00057 -0.04083 -0.09039 -0.13133 0.08732 D2 -2.95348 -0.00069 -0.03121 -0.06539 -0.09669 -3.05017 D3 -2.97605 -0.00039 -0.03263 -0.07370 -0.10634 -3.08239 D4 0.13500 -0.00052 -0.02302 -0.04870 -0.07169 0.06331 D5 3.11345 0.00015 0.00364 0.01051 0.01419 3.12764 D6 -0.00661 0.00006 0.00469 0.00714 0.01188 0.00526 D7 0.03015 -0.00002 -0.00537 -0.00784 -0.01325 0.01690 D8 -3.08991 -0.00012 -0.00431 -0.01121 -0.01557 -3.10548 D9 0.77392 0.00026 0.01958 0.03925 0.05872 0.83264 D10 3.04180 -0.00014 0.01869 0.03270 0.05134 3.09314 D11 -1.16929 0.00013 0.01474 0.03175 0.04654 -1.12275 D12 -2.41936 0.00042 0.02773 0.05566 0.08320 -2.33616 D13 -0.15149 0.00002 0.02683 0.04911 0.07583 -0.07566 D14 1.92061 0.00029 0.02288 0.04816 0.07103 1.99164 D15 3.12991 0.00048 -0.01132 0.05185 0.04044 -3.11284 D16 -0.00098 -0.00054 0.01086 -0.03074 -0.01995 -0.02093 D17 0.02175 0.00061 -0.02194 0.02439 0.00253 0.02428 D18 -3.10914 -0.00040 0.00024 -0.05819 -0.05786 3.11619 D19 -0.97410 0.00042 0.01388 0.03308 0.04706 -0.92705 D20 3.06009 0.00028 0.01907 0.03304 0.05217 3.11226 D21 1.05178 0.00028 0.01496 0.03169 0.04663 1.09841 D22 2.13821 0.00030 0.02314 0.05705 0.08027 2.21848 D23 -0.11078 0.00015 0.02833 0.05702 0.08538 -0.02540 D24 -2.11910 0.00015 0.02422 0.05567 0.07985 -2.03925 D25 0.01824 -0.00017 0.01382 -0.00008 0.01377 0.03201 D26 -3.13588 -0.00003 0.00356 -0.00353 0.00000 -3.13589 D27 3.13408 0.00005 0.00591 0.00184 0.00785 -3.14126 D28 -0.02004 0.00018 -0.00434 -0.00162 -0.00593 -0.02597 D29 0.93723 0.00000 0.00164 -0.00410 -0.00262 0.93461 D30 -3.10400 -0.00004 -0.00490 -0.00353 -0.00846 -3.11246 D31 -1.11196 -0.00022 -0.00062 -0.00352 -0.00407 -1.11603 D32 -2.22822 0.00020 -0.00570 -0.00234 -0.00816 -2.23638 D33 0.01374 0.00016 -0.01223 -0.00178 -0.01401 -0.00027 D34 2.00577 -0.00002 -0.00795 -0.00177 -0.00961 1.99616 D35 -0.87047 -0.00019 -0.00442 -0.01106 -0.01525 -0.88572 D36 -3.13086 0.00024 -0.00469 -0.00620 -0.01087 3.14146 D37 1.05197 0.00039 -0.00172 -0.00364 -0.00544 1.04654 D38 2.25948 -0.00007 -0.01396 -0.01426 -0.02799 2.23148 D39 -0.00091 0.00036 -0.01423 -0.00940 -0.02362 -0.02453 D40 -2.10126 0.00051 -0.01125 -0.00684 -0.01818 -2.11945 D41 -1.01842 -0.00021 0.01160 0.01395 0.02592 -0.99251 D42 1.00940 -0.00024 0.01476 0.02048 0.03530 1.04470 D43 3.13561 -0.00017 0.01399 0.01636 0.03050 -3.11707 D44 1.07065 -0.00032 0.00967 0.01038 0.01969 1.09034 D45 -0.93441 -0.00012 0.00621 0.00893 0.01499 -0.91942 D46 -0.96192 0.00001 0.01168 0.01591 0.02748 -0.93443 D47 -2.96697 0.00021 0.00822 0.01446 0.02278 -2.94419 D48 -3.10517 0.00003 0.01115 0.01525 0.02621 -3.07896 D49 1.17296 0.00023 0.00769 0.01380 0.02151 1.19447 D50 -0.02154 0.00014 -0.01776 -0.02419 -0.04182 -0.06336 D51 1.92568 -0.00030 -0.01641 -0.02519 -0.04165 1.88403 Item Value Threshold Converged? Maximum Force 0.003145 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.276477 0.001800 NO RMS Displacement 0.068261 0.001200 NO Predicted change in Energy=-2.288982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518676 0.942326 0.041069 2 6 0 -0.197939 2.164196 -0.403562 3 6 0 -1.498753 2.404448 -0.241865 4 1 0 -1.991286 3.296626 -0.602487 5 6 0 1.901220 3.426926 -0.176495 6 6 0 2.550373 2.330047 0.245034 7 1 0 2.162717 4.447689 0.060614 8 1 0 3.408756 2.323750 0.903794 9 6 0 -0.055509 -0.133585 0.583663 10 1 0 0.492990 -1.013659 0.886053 11 1 0 -1.119774 -0.220932 0.750069 12 1 0 -2.180901 1.705297 0.225683 13 6 0 0.727454 3.158877 -1.096138 14 1 0 0.211861 4.069335 -1.465284 15 6 0 2.002141 1.022766 -0.223215 16 1 0 2.562134 0.144940 0.143683 17 8 0 1.257600 2.559670 -2.290131 18 16 0 2.098331 1.092501 -2.101866 19 8 0 1.332116 -0.034738 -2.615506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484655 0.000000 3 C 2.507563 1.332660 0.000000 4 H 3.500972 2.130273 1.081027 0.000000 5 C 2.851666 2.460186 3.550992 3.917914 0.000000 6 C 2.468839 2.828675 4.078973 4.720088 1.342471 7 H 3.871798 3.317001 4.203889 4.361237 1.080074 8 H 3.317407 3.839647 5.040108 5.689975 2.157935 9 C 1.334796 2.504934 3.034149 4.113458 4.133263 10 H 2.130853 3.498464 4.113720 5.192874 4.778170 11 H 2.130814 2.805259 2.831992 3.868094 4.826157 12 H 2.811392 2.130417 1.082932 1.803926 4.448536 13 C 2.499985 1.524927 2.500988 2.766624 1.515032 14 H 3.484454 2.219176 2.682312 2.489046 2.219820 15 C 1.508968 2.485103 3.763728 4.611046 2.406730 16 H 2.195922 3.463362 4.663135 5.587802 3.363146 17 O 2.931945 2.415395 3.437581 3.734502 2.373570 18 S 2.666465 3.050512 4.256738 4.881728 3.032399 19 O 2.945119 3.474057 4.426920 5.118128 4.272677 6 7 8 9 10 6 C 0.000000 7 H 2.160716 0.000000 8 H 1.082047 2.602822 0.000000 9 C 3.602051 5.116852 4.259356 0.000000 10 H 3.977951 5.770239 4.431738 1.080195 0.000000 11 H 4.498059 5.748575 5.196790 1.080732 1.802198 12 H 4.772383 5.139551 5.664502 2.833183 3.870207 13 C 2.410132 2.249243 3.447687 3.778236 4.625376 14 H 3.379194 2.505466 4.345082 4.683397 5.607552 15 C 1.492916 3.440413 2.222898 2.494418 2.766773 16 H 2.187488 4.322047 2.457998 2.668934 2.484918 17 O 2.855004 3.147992 3.858016 4.151694 4.841637 18 S 2.691431 3.992211 3.502454 3.654364 3.992579 19 O 3.906283 5.286177 4.718091 3.488546 3.731398 11 12 13 14 15 11 H 0.000000 12 H 2.260824 0.000000 13 C 4.271280 3.509791 0.000000 14 H 5.008735 3.764752 1.109522 0.000000 15 C 3.498631 4.262065 2.636246 3.745587 0.000000 16 H 3.749402 4.993778 3.739923 4.849065 1.103986 17 O 4.756728 4.345407 1.437262 2.013214 2.681148 18 S 4.496092 4.909667 2.675949 3.581277 1.882404 19 O 4.168156 4.841628 3.587934 4.406971 2.700057 16 17 18 19 16 H 0.000000 17 O 3.668266 0.000000 18 S 2.481023 1.701428 0.000000 19 O 3.026277 2.615793 1.456565 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801067 -0.858466 0.546326 2 6 0 -1.394871 0.127688 -0.391275 3 6 0 -2.549838 -0.015094 -1.040619 4 1 0 -2.938621 0.715009 -1.736620 5 6 0 -0.230483 1.921636 0.824647 6 6 0 0.293884 1.037154 1.687758 7 1 0 -0.423963 2.964887 1.026518 8 1 0 0.567102 1.248106 2.713271 9 6 0 -1.293455 -2.072539 0.801793 10 1 0 -0.830376 -2.773029 1.481272 11 1 0 -2.187629 -2.462824 0.336914 12 1 0 -3.175030 -0.895582 -0.959280 13 6 0 -0.523933 1.368681 -0.555008 14 1 0 -0.929980 2.110128 -1.273632 15 6 0 0.474667 -0.352822 1.173869 16 1 0 0.908017 -1.050378 1.911710 17 8 0 0.736439 0.989365 -1.132332 18 16 0 1.637880 -0.187148 -0.296822 19 8 0 1.632933 -1.464286 -0.997161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3620866 1.1275970 0.9628511 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9318598641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999450 -0.002358 0.003849 0.032838 Ang= -3.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321585817079E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372474 0.000748932 0.000480725 2 6 -0.000614855 -0.002231903 -0.000489265 3 6 -0.001690334 -0.001538877 -0.001910257 4 1 0.000142922 0.000421122 0.000789508 5 6 0.001311239 0.000639203 -0.000135050 6 6 -0.001324004 -0.000845847 0.000363360 7 1 -0.000533999 -0.000284274 0.000150169 8 1 0.000930136 0.000288611 -0.000469497 9 6 -0.000530533 -0.000217813 0.000622560 10 1 -0.000152234 -0.000050365 -0.000032680 11 1 0.000036790 0.000034512 0.000059437 12 1 0.000562777 0.000738647 0.000876475 13 6 -0.000454792 0.003662191 0.003165937 14 1 0.000590774 -0.000067114 -0.000576149 15 6 0.000486501 -0.000606514 -0.001607092 16 1 -0.000353483 -0.000136733 0.000706684 17 8 0.000056371 -0.001169246 -0.002629668 18 16 0.000894714 -0.000225077 -0.000010091 19 8 0.000269538 0.000840546 0.000644894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662191 RMS 0.001054633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002544734 RMS 0.000501244 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.73D-04 DEPred=-2.29D-04 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D+00 1.0205D+00 Trust test= 7.56D-01 RLast= 3.40D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00934 0.01142 0.01248 0.01727 Eigenvalues --- 0.01886 0.02072 0.02075 0.02336 0.02495 Eigenvalues --- 0.03397 0.04149 0.05747 0.05906 0.07220 Eigenvalues --- 0.07689 0.08462 0.10374 0.11901 0.12941 Eigenvalues --- 0.15445 0.15993 0.16002 0.16055 0.16096 Eigenvalues --- 0.16137 0.16968 0.18819 0.19465 0.21412 Eigenvalues --- 0.23705 0.25898 0.27936 0.30915 0.33658 Eigenvalues --- 0.33749 0.34460 0.35585 0.37213 0.37246 Eigenvalues --- 0.37263 0.37398 0.39174 0.39826 0.45006 Eigenvalues --- 0.46039 0.51371 0.53571 0.68054 0.71511 Eigenvalues --- 0.88988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.04894725D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68709 0.69462 -0.38171 Iteration 1 RMS(Cart)= 0.01245369 RMS(Int)= 0.00009904 Iteration 2 RMS(Cart)= 0.00008835 RMS(Int)= 0.00008664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80559 -0.00015 0.00030 -0.00049 -0.00021 2.80538 R2 2.52240 0.00073 0.00122 -0.00117 0.00005 2.52245 R3 2.85154 0.00061 0.00009 -0.00011 -0.00005 2.85149 R4 2.51836 0.00086 -0.00054 0.00085 0.00032 2.51868 R5 2.88170 0.00209 0.00090 -0.00010 0.00082 2.88251 R6 2.04284 0.00002 0.00004 -0.00006 -0.00002 2.04283 R7 2.04644 -0.00045 0.00001 -0.00048 -0.00047 2.04598 R8 2.53690 0.00040 0.00062 0.00007 0.00074 2.53764 R9 2.04104 -0.00036 0.00051 -0.00124 -0.00073 2.04032 R10 2.86299 0.00026 -0.00011 -0.00035 -0.00042 2.86258 R11 2.04477 0.00045 -0.00028 0.00101 0.00073 2.04551 R12 2.82120 0.00008 0.00026 -0.00088 -0.00061 2.82059 R13 2.04127 -0.00005 0.00020 -0.00051 -0.00031 2.04096 R14 2.04229 -0.00003 0.00015 -0.00030 -0.00015 2.04214 R15 2.09669 -0.00014 -0.00006 -0.00022 -0.00028 2.09641 R16 2.71603 0.00254 -0.00165 0.00481 0.00314 2.71917 R17 2.08623 0.00016 -0.00009 0.00016 0.00006 2.08629 R18 3.55723 -0.00014 0.00030 -0.00150 -0.00119 3.55604 R19 3.21523 0.00034 -0.00001 0.00063 0.00060 3.21583 R20 2.75251 -0.00102 0.00062 -0.00159 -0.00097 2.75154 A1 2.18644 -0.00080 0.00026 -0.00078 -0.00036 2.18608 A2 1.95865 0.00022 0.00000 0.00097 0.00053 1.95917 A3 2.13774 0.00058 -0.00016 -0.00007 -0.00008 2.13767 A4 2.19343 -0.00048 0.00029 -0.00132 -0.00091 2.19252 A5 1.96052 -0.00007 0.00021 0.00093 0.00075 1.96126 A6 2.12923 0.00055 -0.00033 0.00039 0.00017 2.12940 A7 2.15680 0.00011 -0.00018 0.00075 0.00063 2.15744 A8 2.15418 -0.00009 0.00030 -0.00041 -0.00005 2.15413 A9 1.97127 0.00005 0.00035 -0.00008 0.00034 1.97161 A10 2.19714 0.00035 -0.00038 0.00152 0.00114 2.19828 A11 2.00498 -0.00023 0.00001 -0.00011 -0.00017 2.00481 A12 2.08064 -0.00012 0.00031 -0.00133 -0.00102 2.07962 A13 2.18893 -0.00051 0.00046 -0.00131 -0.00086 2.18808 A14 2.02574 0.00050 -0.00026 0.00109 0.00069 2.02643 A15 2.06823 0.00001 -0.00014 0.00039 0.00024 2.06847 A16 2.15566 0.00019 -0.00018 0.00035 0.00016 2.15582 A17 2.15478 -0.00010 0.00010 -0.00006 0.00005 2.15482 A18 1.97261 -0.00009 0.00006 -0.00026 -0.00021 1.97240 A19 1.88585 0.00011 -0.00126 0.00502 0.00367 1.88952 A20 1.98707 0.00043 -0.00174 0.00401 0.00234 1.98941 A21 1.90625 -0.00034 0.00139 -0.00568 -0.00434 1.90191 A22 2.00072 0.00010 -0.00024 -0.00058 -0.00081 1.99991 A23 1.86739 -0.00024 0.00084 -0.00157 -0.00073 1.86666 A24 1.81020 -0.00016 0.00143 -0.00239 -0.00092 1.80928 A25 1.93132 -0.00010 0.00110 -0.00454 -0.00358 1.92774 A26 1.98022 -0.00028 0.00030 -0.00112 -0.00072 1.97950 A27 1.79980 0.00052 -0.00133 0.00525 0.00389 1.80369 A28 1.98861 0.00006 0.00024 -0.00064 -0.00035 1.98826 A29 1.83570 -0.00037 0.00035 -0.00059 -0.00020 1.83550 A30 1.91263 0.00022 -0.00093 0.00249 0.00157 1.91419 A31 2.03739 -0.00056 0.00001 -0.00099 -0.00126 2.03613 A32 1.68819 0.00055 0.00038 0.00093 0.00108 1.68927 A33 1.87170 -0.00073 0.00055 -0.00279 -0.00223 1.86947 A34 1.94808 -0.00029 0.00101 -0.00200 -0.00098 1.94710 D1 0.08732 -0.00011 0.00719 -0.03057 -0.02343 0.06389 D2 -3.05017 -0.00058 0.00434 -0.03074 -0.02643 -3.07660 D3 -3.08239 -0.00013 0.00618 -0.02578 -0.01962 -3.10201 D4 0.06331 -0.00059 0.00332 -0.02596 -0.02262 0.04069 D5 3.12764 -0.00007 -0.00142 0.00125 -0.00016 3.12748 D6 0.00526 -0.00007 0.00018 -0.00039 -0.00019 0.00507 D7 0.01690 -0.00005 -0.00031 -0.00402 -0.00434 0.01255 D8 -3.10548 -0.00005 0.00129 -0.00565 -0.00438 -3.10986 D9 0.83264 0.00012 -0.00211 0.01759 0.01544 0.84808 D10 3.09314 -0.00012 -0.00055 0.01179 0.01125 3.10438 D11 -1.12275 0.00033 -0.00233 0.01747 0.01518 -1.10756 D12 -2.33616 0.00008 -0.00301 0.02221 0.01913 -2.31703 D13 -0.07566 -0.00016 -0.00144 0.01641 0.01493 -0.06074 D14 1.99164 0.00029 -0.00322 0.02209 0.01886 2.01050 D15 -3.11284 -0.00102 -0.02205 -0.00112 -0.02319 -3.13603 D16 -0.02093 0.00076 0.01526 0.00582 0.02106 0.00014 D17 0.02428 -0.00052 -0.01901 -0.00093 -0.01991 0.00436 D18 3.11619 0.00127 0.01830 0.00601 0.02434 3.14053 D19 -0.92705 0.00060 -0.00320 0.01954 0.01639 -0.91066 D20 3.11226 0.00004 -0.00049 0.01309 0.01261 3.12487 D21 1.09841 0.00020 -0.00217 0.01740 0.01521 1.11362 D22 2.21848 0.00016 -0.00590 0.01938 0.01351 2.23199 D23 -0.02540 -0.00040 -0.00319 0.01293 0.00973 -0.01567 D24 -2.03925 -0.00025 -0.00487 0.01724 0.01233 -2.02692 D25 0.03201 -0.00033 0.00716 -0.01428 -0.00710 0.02491 D26 -3.13589 -0.00011 0.00296 -0.00613 -0.00319 -3.13907 D27 -3.14126 -0.00016 0.00245 -0.01141 -0.00890 3.13302 D28 -0.02597 0.00005 -0.00175 -0.00325 -0.00499 -0.03096 D29 0.93461 -0.00046 0.00218 -0.00304 -0.00093 0.93369 D30 -3.11246 0.00029 -0.00142 0.00611 0.00469 -3.10777 D31 -1.11603 0.00000 0.00076 0.00185 0.00265 -1.11338 D32 -2.23638 -0.00030 -0.00218 -0.00032 -0.00256 -2.23894 D33 -0.00027 0.00046 -0.00577 0.00883 0.00306 0.00279 D34 1.99616 0.00016 -0.00360 0.00457 0.00102 1.99718 D35 -0.88572 -0.00006 0.00110 -0.00120 -0.00002 -0.88574 D36 3.14146 0.00037 -0.00049 0.00490 0.00441 -3.13732 D37 1.04654 0.00031 0.00028 0.00259 0.00282 1.04935 D38 2.23148 0.00013 -0.00283 0.00633 0.00359 2.23508 D39 -0.02453 0.00056 -0.00442 0.01243 0.00802 -0.01650 D40 -2.11945 0.00050 -0.00366 0.01012 0.00643 -2.11302 D41 -0.99251 -0.00011 0.00152 0.00046 0.00214 -0.99037 D42 1.04470 -0.00028 0.00121 0.00259 0.00382 1.04852 D43 -3.11707 -0.00036 0.00208 -0.00004 0.00208 -3.11499 D44 1.09034 -0.00023 0.00187 -0.00100 0.00072 1.09106 D45 -0.91942 0.00007 0.00047 0.00156 0.00197 -0.91745 D46 -0.93443 -0.00019 0.00110 0.00208 0.00315 -0.93129 D47 -2.94419 0.00011 -0.00030 0.00465 0.00439 -2.93980 D48 -3.07896 -0.00016 0.00106 0.00182 0.00282 -3.07614 D49 1.19447 0.00014 -0.00034 0.00439 0.00407 1.19854 D50 -0.06336 0.00043 -0.00166 -0.00355 -0.00515 -0.06851 D51 1.88403 -0.00020 -0.00060 -0.00679 -0.00740 1.87663 Item Value Threshold Converged? Maximum Force 0.002545 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.048134 0.001800 NO RMS Displacement 0.012453 0.001200 NO Predicted change in Energy=-1.068134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519187 0.942387 0.040736 2 6 0 -0.199232 2.159800 -0.412745 3 6 0 -1.503531 2.391447 -0.265865 4 1 0 -1.994734 3.289391 -0.613742 5 6 0 1.901354 3.423752 -0.168990 6 6 0 2.551453 2.323500 0.243437 7 1 0 2.161690 4.442754 0.075122 8 1 0 3.414523 2.313622 0.896643 9 6 0 -0.052636 -0.126181 0.600144 10 1 0 0.496484 -1.003525 0.908694 11 1 0 -1.115674 -0.209823 0.775540 12 1 0 -2.182743 1.696051 0.210894 13 6 0 0.728543 3.162466 -1.091430 14 1 0 0.215754 4.076075 -1.456224 15 6 0 2.001560 1.019334 -0.230481 16 1 0 2.560375 0.139322 0.133058 17 8 0 1.261141 2.570169 -2.289773 18 16 0 2.095978 1.098428 -2.108219 19 8 0 1.322716 -0.022485 -2.623686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484542 0.000000 3 C 2.507024 1.332828 0.000000 4 H 3.500938 2.130775 1.081018 0.000000 5 C 2.848077 2.463626 3.559253 3.923692 0.000000 6 C 2.465495 2.832603 4.087408 4.726046 1.342862 7 H 3.866726 3.320217 4.214021 4.368139 1.079690 8 H 3.315996 3.846736 5.054180 5.700302 2.158157 9 C 1.334823 2.504624 3.032082 4.112346 4.124520 10 H 2.130830 3.498120 4.111628 5.191638 4.768212 11 H 2.130796 2.804817 2.828704 3.866180 4.816374 12 H 2.810229 2.130330 1.082684 1.803914 4.450743 13 C 2.500877 1.525359 2.501636 2.767767 1.514811 14 H 3.486111 2.221075 2.685306 2.492971 2.218952 15 C 1.508943 2.485431 3.764254 4.611986 2.407291 16 H 2.195424 3.463476 4.663319 5.588351 3.363484 17 O 2.937932 2.413364 3.430970 3.731900 2.374068 18 S 2.669949 3.044524 4.245307 4.875213 3.034077 19 O 2.945468 3.459328 4.401597 5.100379 4.270469 6 7 8 9 10 6 C 0.000000 7 H 2.161361 0.000000 8 H 1.082435 2.603400 0.000000 9 C 3.592972 5.104316 4.249910 0.000000 10 H 3.966681 5.755841 4.417981 1.080032 0.000000 11 H 4.488728 5.733949 5.187015 1.080653 1.801873 12 H 4.775705 5.141683 5.672832 2.830088 3.866897 13 C 2.410131 2.248085 3.447819 3.779796 4.627076 14 H 3.378736 2.503226 4.344462 4.686111 5.610168 15 C 1.492592 3.440761 2.223073 2.494365 2.766755 16 H 2.186983 4.322248 2.457684 2.667674 2.483416 17 O 2.853577 3.148062 3.854363 4.165084 4.856561 18 S 2.690454 3.994473 3.499208 3.667620 4.009782 19 O 3.903054 5.284487 4.714421 3.506482 3.758032 11 12 13 14 15 11 H 0.000000 12 H 2.256063 0.000000 13 C 4.273061 3.510272 0.000000 14 H 5.012225 3.767836 1.109374 0.000000 15 C 3.498578 4.261590 2.637199 3.746361 0.000000 16 H 3.748069 4.992658 3.740906 4.849855 1.104018 17 O 4.772185 4.344854 1.438924 2.013800 2.682162 18 S 4.510243 4.903355 2.676563 3.581441 1.881773 19 O 4.187550 4.824567 3.583959 4.403014 2.696969 16 17 18 19 16 H 0.000000 17 O 3.669760 0.000000 18 S 2.481708 1.701745 0.000000 19 O 3.026156 2.614793 1.456051 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817490 -0.846466 0.545136 2 6 0 -1.386251 0.147708 -0.399319 3 6 0 -2.533833 0.018268 -1.064701 4 1 0 -2.915544 0.762278 -1.749789 5 6 0 -0.202156 1.918913 0.837697 6 6 0 0.310970 1.020558 1.693815 7 1 0 -0.382092 2.962799 1.046631 8 1 0 0.593005 1.222291 2.719206 9 6 0 -1.342009 -2.044881 0.810531 10 1 0 -0.897094 -2.752429 1.494559 11 1 0 -2.247051 -2.414443 0.349951 12 1 0 -3.178941 -0.846937 -0.978327 13 6 0 -0.501063 1.381192 -0.546559 14 1 0 -0.893064 2.135026 -1.259847 15 6 0 0.469532 -0.368572 1.171315 16 1 0 0.890010 -1.077717 1.905595 17 8 0 0.756671 0.988091 -1.124553 18 16 0 1.635238 -0.211986 -0.297589 19 8 0 1.603424 -1.483018 -1.007202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3595344 1.1265071 0.9657224 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9339304174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.001786 0.001068 0.008411 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322694943134E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171356 0.000364102 -0.000007088 2 6 -0.000565061 -0.001613081 -0.000349461 3 6 -0.000875669 -0.000064251 0.000759603 4 1 -0.000011530 -0.000093256 -0.000233093 5 6 0.001265483 -0.000068992 -0.000190874 6 6 -0.000985212 -0.000101534 0.000329032 7 1 -0.000368030 -0.000166418 0.000204678 8 1 0.000648216 0.000275856 -0.000390549 9 6 -0.000507188 -0.000214285 0.000521581 10 1 -0.000100437 -0.000073357 0.000031204 11 1 -0.000006357 0.000017709 0.000025366 12 1 0.000252557 0.000131278 -0.000177279 13 6 -0.000543560 0.002705698 0.002266709 14 1 0.000424479 -0.000156325 -0.000484051 15 6 0.000517881 -0.000331178 -0.001304245 16 1 -0.000315005 -0.000190637 0.000550578 17 8 0.000173905 -0.000957310 -0.001987514 18 16 0.000748637 0.000171780 0.000174994 19 8 0.000075537 0.000364202 0.000260409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705698 RMS 0.000729597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001935680 RMS 0.000351373 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.11D-04 DEPred=-1.07D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 5.0454D+00 2.5811D-01 Trust test= 1.04D+00 RLast= 8.60D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00242 0.00926 0.01144 0.01242 0.01652 Eigenvalues --- 0.01866 0.02064 0.02073 0.02234 0.02342 Eigenvalues --- 0.03959 0.04826 0.05433 0.05796 0.07223 Eigenvalues --- 0.07700 0.08394 0.10345 0.11891 0.12798 Eigenvalues --- 0.15439 0.15971 0.15996 0.16008 0.16092 Eigenvalues --- 0.16128 0.17031 0.18818 0.19403 0.21353 Eigenvalues --- 0.23725 0.25540 0.27894 0.30627 0.33657 Eigenvalues --- 0.33674 0.34196 0.35381 0.36416 0.37220 Eigenvalues --- 0.37246 0.37275 0.38738 0.39420 0.44953 Eigenvalues --- 0.45943 0.51274 0.52140 0.67523 0.70922 Eigenvalues --- 0.89147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-2.85034036D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.28002 -0.80768 -1.12088 0.64854 Iteration 1 RMS(Cart)= 0.02495965 RMS(Int)= 0.00017444 Iteration 2 RMS(Cart)= 0.00025858 RMS(Int)= 0.00009986 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80538 -0.00008 -0.00071 0.00067 -0.00002 2.80536 R2 2.52245 0.00072 -0.00188 0.00438 0.00250 2.52495 R3 2.85149 0.00070 -0.00026 0.00198 0.00178 2.85327 R4 2.51868 0.00065 0.00137 -0.00154 -0.00017 2.51851 R5 2.88251 0.00158 0.00003 0.00217 0.00216 2.88467 R6 2.04283 0.00000 -0.00010 -0.00013 -0.00023 2.04260 R7 2.04598 -0.00032 -0.00068 -0.00007 -0.00075 2.04523 R8 2.53764 -0.00015 0.00020 -0.00115 -0.00103 2.53661 R9 2.04032 -0.00020 -0.00176 0.00059 -0.00117 2.03915 R10 2.86258 0.00028 -0.00042 0.00027 -0.00023 2.86234 R11 2.04551 0.00028 0.00150 -0.00008 0.00142 2.04693 R12 2.82059 0.00026 -0.00119 0.00117 -0.00001 2.82058 R13 2.04096 0.00002 -0.00072 0.00053 -0.00019 2.04077 R14 2.04214 0.00001 -0.00041 0.00048 0.00008 2.04221 R15 2.09641 -0.00017 -0.00036 -0.00081 -0.00116 2.09525 R16 2.71917 0.00194 0.00707 0.00152 0.00863 2.72780 R17 2.08629 0.00017 0.00028 0.00030 0.00059 2.08688 R18 3.55604 -0.00007 -0.00220 -0.00167 -0.00387 3.55217 R19 3.21583 0.00011 0.00102 -0.00069 0.00039 3.21623 R20 2.75154 -0.00041 -0.00225 0.00077 -0.00149 2.75005 A1 2.18608 -0.00068 -0.00127 -0.00090 -0.00227 2.18381 A2 1.95917 0.00010 0.00086 -0.00007 0.00118 1.96035 A3 2.13767 0.00058 0.00030 0.00106 0.00125 2.13892 A4 2.19252 -0.00031 -0.00159 0.00026 -0.00134 2.19118 A5 1.96126 -0.00010 0.00033 -0.00036 0.00028 1.96155 A6 2.12940 0.00041 0.00096 0.00010 0.00105 2.13045 A7 2.15744 0.00000 0.00111 -0.00100 -0.00004 2.15740 A8 2.15413 -0.00008 -0.00058 -0.00011 -0.00085 2.15328 A9 1.97161 0.00008 -0.00009 0.00110 0.00086 1.97246 A10 2.19828 0.00013 0.00217 -0.00088 0.00131 2.19959 A11 2.00481 -0.00004 -0.00019 0.00088 0.00078 2.00559 A12 2.07962 -0.00009 -0.00195 0.00001 -0.00193 2.07770 A13 2.18808 -0.00041 -0.00201 -0.00081 -0.00284 2.18524 A14 2.02643 0.00030 0.00142 -0.00037 0.00123 2.02765 A15 2.06847 0.00010 0.00061 0.00120 0.00179 2.07026 A16 2.15582 0.00018 0.00058 0.00059 0.00117 2.15699 A17 2.15482 -0.00010 -0.00018 0.00010 -0.00008 2.15475 A18 1.97240 -0.00008 -0.00036 -0.00076 -0.00112 1.97128 A19 1.88952 0.00009 0.00620 0.00202 0.00821 1.89772 A20 1.98941 0.00025 0.00640 -0.00010 0.00620 1.99562 A21 1.90191 -0.00010 -0.00784 -0.00163 -0.00941 1.89250 A22 1.99991 0.00015 -0.00027 0.00149 0.00109 2.00100 A23 1.86666 -0.00031 -0.00208 -0.00138 -0.00337 1.86329 A24 1.80928 -0.00015 -0.00412 -0.00087 -0.00504 1.80423 A25 1.92774 -0.00004 -0.00559 0.00107 -0.00437 1.92337 A26 1.97950 -0.00027 -0.00179 -0.00271 -0.00464 1.97486 A27 1.80369 0.00044 0.00674 0.00046 0.00716 1.81085 A28 1.98826 0.00009 -0.00086 0.00112 0.00012 1.98838 A29 1.83550 -0.00033 -0.00156 -0.00141 -0.00295 1.83255 A30 1.91419 0.00015 0.00422 0.00152 0.00574 1.91994 A31 2.03613 -0.00040 -0.00147 -0.00025 -0.00128 2.03486 A32 1.68927 0.00039 0.00078 0.00071 0.00186 1.69112 A33 1.86947 -0.00039 -0.00374 -0.00002 -0.00379 1.86568 A34 1.94710 -0.00024 -0.00326 -0.00074 -0.00405 1.94305 D1 0.06389 -0.00017 -0.03442 -0.01188 -0.04621 0.01768 D2 -3.07660 -0.00036 -0.03547 -0.00844 -0.04384 -3.12044 D3 -3.10201 -0.00013 -0.02930 -0.00756 -0.03688 -3.13889 D4 0.04069 -0.00032 -0.03034 -0.00412 -0.03451 0.00618 D5 3.12748 0.00001 0.00137 -0.00132 0.00000 3.12748 D6 0.00507 -0.00001 -0.00126 0.00330 0.00199 0.00706 D7 0.01255 -0.00003 -0.00424 -0.00603 -0.01023 0.00233 D8 -3.10986 -0.00004 -0.00687 -0.00142 -0.00824 -3.11810 D9 0.84808 0.00001 0.01988 0.00149 0.02143 0.86951 D10 3.10438 -0.00013 0.01228 0.00169 0.01402 3.11841 D11 -1.10756 0.00019 0.02062 0.00244 0.02303 -1.08453 D12 -2.31703 0.00003 0.02466 0.00564 0.03042 -2.28661 D13 -0.06074 -0.00011 0.01706 0.00584 0.02301 -0.03772 D14 2.01050 0.00021 0.02541 0.00658 0.03202 2.04252 D15 -3.13603 0.00011 0.00538 -0.00011 0.00532 -3.13070 D16 0.00014 -0.00015 0.00221 -0.00203 0.00023 0.00037 D17 0.00436 0.00032 0.00666 -0.00386 0.00274 0.00710 D18 3.14053 0.00006 0.00349 -0.00579 -0.00235 3.13817 D19 -0.91066 0.00040 0.02362 0.00431 0.02788 -0.88278 D20 3.12487 -0.00008 0.01388 0.00069 0.01447 3.13934 D21 1.11362 0.00003 0.02039 0.00290 0.02326 1.13688 D22 2.23199 0.00022 0.02255 0.00761 0.03016 2.26214 D23 -0.01567 -0.00026 0.01282 0.00399 0.01675 0.00108 D24 -2.02692 -0.00015 0.01933 0.00619 0.02554 -2.00138 D25 0.02491 -0.00025 -0.02208 -0.00308 -0.02518 -0.00027 D26 -3.13907 -0.00008 -0.00911 -0.00192 -0.01109 3.13302 D27 3.13302 -0.00008 -0.01602 -0.00280 -0.01883 3.11419 D28 -0.03096 0.00009 -0.00306 -0.00164 -0.00474 -0.03570 D29 0.93369 -0.00031 -0.00473 -0.00068 -0.00546 0.92823 D30 -3.10777 0.00022 0.00891 0.00206 0.01090 -3.09688 D31 -1.11338 -0.00007 0.00235 0.00092 0.00316 -1.11021 D32 -2.23894 -0.00015 0.00092 -0.00044 0.00047 -2.23846 D33 0.00279 0.00039 0.01455 0.00230 0.01683 0.01962 D34 1.99718 0.00009 0.00799 0.00116 0.00910 2.00628 D35 -0.88574 -0.00007 -0.00099 0.00167 0.00065 -0.88509 D36 -3.13732 0.00027 0.00713 0.00353 0.01070 -3.12662 D37 1.04935 0.00025 0.00346 0.00196 0.00553 1.05488 D38 2.23508 0.00009 0.01107 0.00272 0.01370 2.24878 D39 -0.01650 0.00043 0.01919 0.00458 0.02376 0.00725 D40 -2.11302 0.00041 0.01552 0.00301 0.01858 -2.09444 D41 -0.99037 -0.00009 -0.00139 -0.00075 -0.00226 -0.99263 D42 1.04852 -0.00020 0.00073 0.00004 0.00076 1.04928 D43 -3.11499 -0.00025 -0.00267 0.00067 -0.00209 -3.11708 D44 1.09106 -0.00016 -0.00342 0.00020 -0.00311 1.08795 D45 -0.91745 0.00005 0.00084 0.00073 0.00158 -0.91587 D46 -0.93129 -0.00017 0.00053 -0.00063 -0.00006 -0.93135 D47 -2.93980 0.00005 0.00478 -0.00010 0.00463 -2.93517 D48 -3.07614 -0.00016 0.00026 -0.00196 -0.00161 -3.07775 D49 1.19854 0.00005 0.00451 -0.00143 0.00308 1.20162 D50 -0.06851 0.00030 -0.00129 -0.00024 -0.00163 -0.07014 D51 1.87663 -0.00002 -0.00599 -0.00014 -0.00611 1.87051 Item Value Threshold Converged? Maximum Force 0.001936 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.092554 0.001800 NO RMS Displacement 0.024952 0.001200 NO Predicted change in Energy=-4.503494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520160 0.944071 0.043588 2 6 0 -0.201255 2.156671 -0.417934 3 6 0 -1.510619 2.372869 -0.295372 4 1 0 -2.005700 3.265027 -0.652147 5 6 0 1.908116 3.418420 -0.157039 6 6 0 2.558222 2.312468 0.237982 7 1 0 2.167167 4.433458 0.101774 8 1 0 3.435273 2.297082 0.873469 9 6 0 -0.049242 -0.112009 0.631600 10 1 0 0.498509 -0.987793 0.946596 11 1 0 -1.109964 -0.186507 0.824518 12 1 0 -2.190128 1.667017 0.164398 13 6 0 0.729637 3.171799 -1.076084 14 1 0 0.223259 4.090404 -1.435373 15 6 0 2.000966 1.013995 -0.242903 16 1 0 2.554896 0.128576 0.115898 17 8 0 1.259755 2.588084 -2.285181 18 16 0 2.089275 1.111398 -2.118024 19 8 0 1.303881 0.001453 -2.636654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484534 0.000000 3 C 2.506077 1.332741 0.000000 4 H 3.500121 2.130570 1.080896 0.000000 5 C 2.844131 2.471745 3.577718 3.947989 0.000000 6 C 2.462519 2.840636 4.104094 4.746481 1.342315 7 H 3.858994 3.326150 4.234366 4.398459 1.079070 8 H 3.319221 3.861577 5.082695 5.733115 2.156746 9 C 1.336144 2.504304 3.028122 4.108540 4.113044 10 H 2.132602 3.498466 4.107692 5.187824 4.756020 11 H 2.131985 2.803555 2.822248 3.859529 4.802891 12 H 2.807651 2.129434 1.082289 1.803994 4.468371 13 C 2.502063 1.526501 2.503307 2.769563 1.514687 14 H 3.489253 2.225919 2.693670 2.502588 2.219109 15 C 1.509885 2.487192 3.765704 4.613891 2.407749 16 H 2.193265 3.463310 4.662018 5.588045 3.363911 17 O 2.944987 2.409830 3.417694 3.713253 2.374620 18 S 2.676320 3.037998 4.227601 4.853424 3.033254 19 O 2.947278 3.439930 4.361952 5.053959 4.264886 6 7 8 9 10 6 C 0.000000 7 H 2.161035 0.000000 8 H 1.083189 2.601482 0.000000 9 C 3.582163 5.084727 4.243120 0.000000 10 H 3.954273 5.734815 4.406851 1.079931 0.000000 11 H 4.477107 5.710168 5.179748 1.080694 1.801152 12 H 4.792583 5.161699 5.704814 2.822518 3.858578 13 C 2.410175 2.246246 3.447659 3.782358 4.631076 14 H 3.378347 2.501856 4.343246 4.691152 5.615837 15 C 1.492588 3.440807 2.224823 2.497197 2.771180 16 H 2.187305 4.322330 2.459959 2.665589 2.482955 17 O 2.851024 3.150612 3.846379 4.184685 4.879629 18 S 2.685749 3.996205 3.488064 3.691939 4.040920 19 O 3.895857 5.280806 4.704648 3.539111 3.803540 11 12 13 14 15 11 H 0.000000 12 H 2.244563 0.000000 13 C 4.274884 3.511153 0.000000 14 H 5.017624 3.775779 1.108757 0.000000 15 C 3.501211 4.261174 2.639429 3.747869 0.000000 16 H 3.746014 4.988427 3.743474 4.851706 1.104329 17 O 4.794179 4.330184 1.443491 2.013321 2.682919 18 S 4.536324 4.881747 2.679460 3.580852 1.879725 19 O 4.223942 4.777876 3.579976 4.396628 2.690950 16 17 18 19 16 H 0.000000 17 O 3.673112 0.000000 18 S 2.484582 1.701954 0.000000 19 O 3.026176 2.610774 1.455266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847978 -0.820258 0.547227 2 6 0 -1.375071 0.188082 -0.406327 3 6 0 -2.510113 0.082496 -1.096782 4 1 0 -2.859880 0.833102 -1.791469 5 6 0 -0.138855 1.916703 0.855878 6 6 0 0.351195 0.995408 1.700197 7 1 0 -0.292690 2.961728 1.076444 8 1 0 0.658371 1.184923 2.721483 9 6 0 -1.431996 -1.987700 0.832331 10 1 0 -1.019594 -2.709372 1.521799 11 1 0 -2.357763 -2.316461 0.382029 12 1 0 -3.172902 -0.770178 -1.026027 13 6 0 -0.459782 1.403208 -0.532505 14 1 0 -0.822090 2.176800 -1.239351 15 6 0 0.461411 -0.394212 1.166692 16 1 0 0.854441 -1.124172 1.896233 17 8 0 0.788826 0.975369 -1.116967 18 16 0 1.627781 -0.260566 -0.301329 19 8 0 1.545518 -1.521577 -1.023051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3553837 1.1240948 0.9702984 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9125643488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.001650 0.000723 0.016400 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323497907763E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353554 -0.000877780 0.000550326 2 6 0.000557806 -0.000401136 0.000055118 3 6 -0.000798310 0.000075569 0.000337423 4 1 -0.000019792 0.000051537 -0.000096659 5 6 -0.000366876 -0.000004804 -0.000186465 6 6 0.000375099 -0.000262241 0.000258470 7 1 0.000045872 0.000153162 0.000039857 8 1 0.000035080 0.000027880 -0.000065517 9 6 0.000345830 0.000882472 -0.000529309 10 1 0.000019868 0.000096783 0.000055743 11 1 0.000064833 0.000098198 -0.000030216 12 1 0.000027365 0.000021266 -0.000093678 13 6 0.000039657 0.000495427 0.000252475 14 1 0.000024793 -0.000179803 -0.000020328 15 6 -0.000007017 0.000020233 -0.000212327 16 1 -0.000133315 -0.000096559 0.000104911 17 8 0.000040866 -0.000186081 -0.000342163 18 16 0.000351330 0.000617928 0.000377899 19 8 -0.000249535 -0.000532053 -0.000455560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882472 RMS 0.000322274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256789 RMS 0.000186780 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -8.03D-05 DEPred=-4.50D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D+00 3.9584D-01 Trust test= 1.78D+00 RLast= 1.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00252 0.00910 0.01142 0.01243 0.01466 Eigenvalues --- 0.01850 0.02038 0.02074 0.02108 0.02351 Eigenvalues --- 0.03871 0.04926 0.05189 0.05844 0.07255 Eigenvalues --- 0.07716 0.08343 0.10363 0.11894 0.12665 Eigenvalues --- 0.15429 0.15935 0.16000 0.16011 0.16099 Eigenvalues --- 0.16124 0.17143 0.18860 0.19402 0.21547 Eigenvalues --- 0.23766 0.24881 0.27821 0.30295 0.33629 Eigenvalues --- 0.33691 0.34181 0.35102 0.36143 0.37221 Eigenvalues --- 0.37251 0.37276 0.39169 0.39703 0.45262 Eigenvalues --- 0.46159 0.50681 0.51867 0.67600 0.70596 Eigenvalues --- 0.90500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.78636312D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80267 0.66731 -0.28455 -0.45228 0.26685 Iteration 1 RMS(Cart)= 0.00373029 RMS(Int)= 0.00004283 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00004264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80536 -0.00008 -0.00027 -0.00003 -0.00029 2.80508 R2 2.52495 -0.00126 -0.00125 -0.00089 -0.00214 2.52281 R3 2.85327 0.00005 -0.00046 0.00019 -0.00025 2.85302 R4 2.51851 0.00081 0.00059 0.00076 0.00135 2.51986 R5 2.88467 0.00021 -0.00038 0.00046 0.00006 2.88473 R6 2.04260 0.00008 0.00000 0.00016 0.00016 2.04276 R7 2.04523 -0.00007 -0.00011 -0.00005 -0.00016 2.04507 R8 2.53661 0.00032 0.00029 0.00011 0.00036 2.53697 R9 2.03915 0.00016 -0.00045 0.00066 0.00022 2.03936 R10 2.86234 -0.00009 -0.00011 -0.00047 -0.00062 2.86173 R11 2.04693 -0.00001 0.00031 -0.00023 0.00008 2.04701 R12 2.82058 0.00006 -0.00045 0.00029 -0.00015 2.82043 R13 2.04077 -0.00005 -0.00024 0.00005 -0.00019 2.04058 R14 2.04221 -0.00008 -0.00017 0.00002 -0.00015 2.04206 R15 2.09525 -0.00015 0.00008 -0.00055 -0.00047 2.09478 R16 2.72780 0.00033 0.00106 0.00042 0.00150 2.72930 R17 2.08688 0.00004 0.00000 0.00009 0.00009 2.08697 R18 3.55217 0.00015 -0.00010 -0.00127 -0.00137 3.55080 R19 3.21623 0.00000 0.00034 -0.00069 -0.00032 3.21591 R20 2.75005 0.00070 -0.00057 0.00092 0.00035 2.75040 A1 2.18381 -0.00027 -0.00011 -0.00055 -0.00070 2.18311 A2 1.96035 0.00011 0.00012 0.00026 0.00055 1.96091 A3 2.13892 0.00016 -0.00010 0.00032 0.00018 2.13910 A4 2.19118 0.00004 -0.00033 0.00059 0.00025 2.19143 A5 1.96155 -0.00005 0.00000 -0.00041 -0.00027 1.96128 A6 2.13045 0.00000 0.00020 -0.00018 0.00002 2.13047 A7 2.15740 -0.00005 0.00043 -0.00061 -0.00024 2.15716 A8 2.15328 0.00003 -0.00007 0.00020 0.00008 2.15336 A9 1.97246 0.00002 -0.00021 0.00041 0.00015 1.97261 A10 2.19959 -0.00004 0.00058 -0.00073 -0.00015 2.19944 A11 2.00559 0.00006 -0.00022 0.00073 0.00056 2.00615 A12 2.07770 -0.00003 -0.00038 -0.00003 -0.00041 2.07729 A13 2.18524 0.00003 -0.00024 0.00014 -0.00012 2.18512 A14 2.02765 -0.00012 0.00032 -0.00084 -0.00044 2.02721 A15 2.07026 0.00008 -0.00011 0.00070 0.00057 2.07084 A16 2.15699 0.00001 0.00001 0.00002 0.00003 2.15702 A17 2.15475 -0.00010 -0.00007 -0.00029 -0.00036 2.15439 A18 1.97128 0.00009 0.00008 0.00029 0.00037 1.97165 A19 1.89772 -0.00003 0.00063 0.00039 0.00102 1.89874 A20 1.99562 -0.00002 0.00134 -0.00080 0.00050 1.99612 A21 1.89250 0.00010 -0.00111 -0.00040 -0.00148 1.89102 A22 2.00100 0.00006 -0.00022 0.00101 0.00072 2.00172 A23 1.86329 -0.00008 -0.00011 -0.00014 -0.00021 1.86308 A24 1.80423 -0.00002 -0.00073 -0.00014 -0.00089 1.80334 A25 1.92337 -0.00004 -0.00111 0.00035 -0.00069 1.92268 A26 1.97486 -0.00005 0.00016 -0.00139 -0.00129 1.97357 A27 1.81085 0.00012 0.00106 0.00068 0.00172 1.81257 A28 1.98838 0.00000 -0.00036 0.00080 0.00038 1.98876 A29 1.83255 -0.00005 -0.00016 -0.00077 -0.00092 1.83163 A30 1.91994 0.00004 0.00061 0.00038 0.00099 1.92093 A31 2.03486 -0.00003 -0.00025 -0.00033 -0.00040 2.03446 A32 1.69112 0.00003 -0.00010 0.00056 0.00061 1.69173 A33 1.86568 0.00027 -0.00066 0.00041 -0.00026 1.86543 A34 1.94305 -0.00009 -0.00053 0.00029 -0.00027 1.94278 D1 0.01768 -0.00004 -0.00254 -0.00422 -0.00674 0.01095 D2 -3.12044 -0.00004 -0.00358 -0.00329 -0.00684 -3.12728 D3 -3.13889 -0.00004 -0.00272 -0.00168 -0.00441 3.13988 D4 0.00618 -0.00004 -0.00375 -0.00074 -0.00452 0.00165 D5 3.12748 0.00008 0.00045 0.00265 0.00307 3.13055 D6 0.00706 -0.00002 -0.00101 0.00113 0.00011 0.00716 D7 0.00233 0.00008 0.00064 -0.00014 0.00052 0.00285 D8 -3.11810 -0.00002 -0.00081 -0.00165 -0.00245 -3.12054 D9 0.86951 0.00008 0.00255 0.00050 0.00308 0.87259 D10 3.11841 0.00001 0.00119 0.00075 0.00196 3.12037 D11 -1.08453 0.00010 0.00266 0.00091 0.00356 -1.08097 D12 -2.28661 0.00007 0.00232 0.00296 0.00532 -2.28129 D13 -0.03772 0.00000 0.00096 0.00321 0.00421 -0.03351 D14 2.04252 0.00009 0.00243 0.00336 0.00581 2.04833 D15 -3.13070 0.00006 0.00212 -0.00127 0.00088 -3.12983 D16 0.00037 -0.00006 -0.00015 -0.00092 -0.00105 -0.00068 D17 0.00710 0.00005 0.00331 -0.00229 0.00099 0.00810 D18 3.13817 -0.00006 0.00104 -0.00195 -0.00093 3.13724 D19 -0.88278 -0.00001 0.00287 0.00087 0.00371 -0.87907 D20 3.13934 -0.00004 0.00167 -0.00020 0.00143 3.14077 D21 1.13688 -0.00007 0.00252 0.00070 0.00321 1.14009 D22 2.26214 0.00000 0.00185 0.00177 0.00361 2.26575 D23 0.00108 -0.00004 0.00066 0.00070 0.00132 0.00241 D24 -2.00138 -0.00007 0.00150 0.00160 0.00310 -1.99827 D25 -0.00027 0.00000 -0.00384 0.00119 -0.00266 -0.00293 D26 3.13302 -0.00001 -0.00138 0.00093 -0.00048 3.13255 D27 3.11419 0.00000 -0.00244 -0.00005 -0.00249 3.11169 D28 -0.03570 -0.00001 0.00001 -0.00031 -0.00031 -0.03601 D29 0.92823 0.00002 -0.00079 -0.00003 -0.00084 0.92739 D30 -3.09688 0.00001 0.00132 0.00003 0.00133 -3.09555 D31 -1.11021 -0.00003 0.00023 0.00031 0.00049 -1.10972 D32 -2.23846 0.00002 0.00050 -0.00119 -0.00068 -2.23915 D33 0.01962 0.00001 0.00262 -0.00112 0.00148 0.02110 D34 2.00628 -0.00004 0.00152 -0.00085 0.00065 2.00692 D35 -0.88509 -0.00001 -0.00040 0.00030 -0.00011 -0.88520 D36 -3.12662 0.00010 0.00067 0.00125 0.00193 -3.12468 D37 1.05488 0.00008 0.00022 0.00085 0.00111 1.05599 D38 2.24878 -0.00002 0.00190 0.00006 0.00192 2.25070 D39 0.00725 0.00008 0.00296 0.00100 0.00396 0.01121 D40 -2.09444 0.00007 0.00252 0.00060 0.00314 -2.09130 D41 -0.99263 0.00007 -0.00048 -0.00159 -0.00212 -0.99474 D42 1.04928 0.00004 -0.00038 -0.00140 -0.00179 1.04749 D43 -3.11708 0.00005 -0.00108 -0.00038 -0.00150 -3.11858 D44 1.08795 -0.00011 -0.00101 -0.00128 -0.00224 1.08571 D45 -0.91587 -0.00010 -0.00021 -0.00192 -0.00212 -0.91799 D46 -0.93135 -0.00010 -0.00019 -0.00164 -0.00182 -0.93317 D47 -2.93517 -0.00009 0.00060 -0.00228 -0.00170 -2.93687 D48 -3.07775 -0.00009 0.00003 -0.00234 -0.00227 -3.08001 D49 1.20162 -0.00008 0.00083 -0.00297 -0.00215 1.19947 D50 -0.07014 0.00001 0.00046 0.00160 0.00201 -0.06813 D51 1.87051 0.00030 -0.00047 0.00240 0.00194 1.87245 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.013075 0.001800 NO RMS Displacement 0.003730 0.001200 NO Predicted change in Energy=-6.116631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520239 0.943983 0.043348 2 6 0 -0.201806 2.155871 -0.418571 3 6 0 -1.512382 2.370581 -0.298627 4 1 0 -2.007640 3.262284 -0.656553 5 6 0 1.908510 3.416851 -0.155339 6 6 0 2.558961 2.310064 0.237422 7 1 0 2.167875 4.431495 0.105171 8 1 0 3.437823 2.293843 0.870453 9 6 0 -0.048263 -0.108955 0.635280 10 1 0 0.499632 -0.983463 0.953212 11 1 0 -1.108464 -0.181215 0.831437 12 1 0 -2.192236 1.663267 0.158175 13 6 0 0.729421 3.172680 -1.073716 14 1 0 0.223612 4.091628 -1.432171 15 6 0 2.000581 1.012781 -0.245122 16 1 0 2.553050 0.126084 0.112923 17 8 0 1.258769 2.590176 -2.284683 18 16 0 2.089474 1.114152 -2.119279 19 8 0 1.305049 0.004376 -2.640248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484382 0.000000 3 C 2.506726 1.333452 0.000000 4 H 3.500650 2.131154 1.080983 0.000000 5 C 2.842859 2.472407 3.580183 3.951119 0.000000 6 C 2.461752 2.841819 4.106925 4.749711 1.342506 7 H 3.857624 3.326884 4.237299 4.402522 1.079184 8 H 3.319416 3.863615 5.086960 5.737830 2.156894 9 C 1.335013 2.502722 3.027198 4.107705 4.109179 10 H 2.131508 3.497031 4.106691 5.186918 4.751483 11 H 2.130688 2.801164 2.819904 3.857501 4.798118 12 H 2.808572 2.130048 1.082203 1.804082 4.470958 13 C 2.501735 1.526532 2.503958 2.770118 1.514360 14 H 3.488955 2.226099 2.694549 2.503573 2.219123 15 C 1.509755 2.487418 3.766615 4.614691 2.407507 16 H 2.192286 3.462911 4.662068 5.588178 3.364007 17 O 2.945353 2.409206 3.416418 3.711059 2.374797 18 S 2.677388 3.037688 4.226908 4.851843 3.031869 19 O 2.949656 3.440260 4.361196 5.052021 4.264260 6 7 8 9 10 6 C 0.000000 7 H 2.161229 0.000000 8 H 1.083232 2.601535 0.000000 9 C 3.578765 5.080155 4.240465 0.000000 10 H 3.949748 5.729222 4.402335 1.079831 0.000000 11 H 4.473179 5.704292 5.176501 1.080613 1.801223 12 H 4.795674 5.164926 5.709863 2.822236 3.857903 13 C 2.410478 2.245782 3.447839 3.780819 4.629770 14 H 3.378663 2.501816 4.343416 4.689687 5.614516 15 C 1.492507 3.440683 2.225150 2.496230 2.770171 16 H 2.187533 4.322613 2.460865 2.663631 2.480667 17 O 2.851311 3.150925 3.845904 4.185669 4.881716 18 S 2.684150 3.994883 3.485429 3.695065 4.045713 19 O 3.894800 5.280262 4.702702 3.545896 3.812805 11 12 13 14 15 11 H 0.000000 12 H 2.242756 0.000000 13 C 4.272709 3.511689 0.000000 14 H 5.015529 3.776567 1.108511 0.000000 15 C 3.500110 4.262100 2.639618 3.747799 0.000000 16 H 3.743979 4.988257 3.743726 4.851714 1.104377 17 O 4.795268 4.328527 1.444286 2.013127 2.682959 18 S 4.539990 4.880713 2.679643 3.580352 1.879000 19 O 4.232267 4.776410 3.580995 4.397110 2.690218 16 17 18 19 16 H 0.000000 17 O 3.673612 0.000000 18 S 2.484735 1.701787 0.000000 19 O 3.025271 2.610542 1.455449 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850752 -0.818676 0.546425 2 6 0 -1.374281 0.191205 -0.407226 3 6 0 -2.508373 0.088002 -1.100968 4 1 0 -2.854772 0.839760 -1.796233 5 6 0 -0.133820 1.914426 0.859486 6 6 0 0.354662 0.990240 1.701858 7 1 0 -0.285179 2.959439 1.082368 8 1 0 0.664924 1.177649 2.722645 9 6 0 -1.440837 -1.981261 0.833570 10 1 0 -1.032959 -2.703502 1.524974 11 1 0 -2.369353 -2.304496 0.385127 12 1 0 -3.172090 -0.764116 -1.033604 13 6 0 -0.456970 1.405233 -0.529608 14 1 0 -0.816589 2.180960 -1.235100 15 6 0 0.460677 -0.398407 1.165204 16 1 0 0.850584 -1.131736 1.893112 17 8 0 0.790877 0.974928 -1.115846 18 16 0 1.627349 -0.263321 -0.301517 19 8 0 1.543625 -1.523102 -1.025585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3558291 1.1230063 0.9707601 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9123884134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000582 0.000174 0.001312 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323549875130E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052451 0.000217944 -0.000043918 2 6 -0.000275799 0.000044959 0.000120593 3 6 0.000104008 -0.000063726 0.000094901 4 1 0.000042514 0.000020561 -0.000031030 5 6 -0.000229661 -0.000035013 -0.000012685 6 6 0.000380063 0.000017699 0.000135566 7 1 0.000070358 0.000110175 0.000030077 8 1 -0.000047886 0.000007801 -0.000015762 9 6 -0.000210057 -0.000195965 0.000242973 10 1 0.000001982 -0.000060599 0.000029627 11 1 -0.000046048 -0.000018705 -0.000032566 12 1 0.000054329 0.000020127 -0.000061910 13 6 0.000010006 0.000111257 -0.000151195 14 1 -0.000030012 -0.000080899 0.000023609 15 6 0.000112103 0.000064318 -0.000015244 16 1 -0.000036910 -0.000085375 0.000037528 17 8 -0.000009881 -0.000002738 -0.000045900 18 16 0.000245195 0.000361676 0.000128259 19 8 -0.000186752 -0.000433499 -0.000432923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433499 RMS 0.000148486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586156 RMS 0.000108882 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -5.20D-06 DEPred=-6.12D-06 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D+00 6.2312D-02 Trust test= 8.50D-01 RLast= 2.08D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00904 0.01127 0.01244 0.01387 Eigenvalues --- 0.01851 0.01988 0.02074 0.02199 0.02339 Eigenvalues --- 0.03852 0.04826 0.05208 0.05785 0.07263 Eigenvalues --- 0.07701 0.08326 0.10363 0.11786 0.12683 Eigenvalues --- 0.15429 0.15930 0.16000 0.16061 0.16101 Eigenvalues --- 0.16115 0.16865 0.18836 0.19398 0.21471 Eigenvalues --- 0.23636 0.24470 0.27911 0.30219 0.33656 Eigenvalues --- 0.33688 0.34238 0.35063 0.36234 0.37230 Eigenvalues --- 0.37252 0.37291 0.39260 0.40140 0.45156 Eigenvalues --- 0.47663 0.51117 0.56522 0.69480 0.80264 Eigenvalues --- 0.92739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.50877181D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00996 0.02632 -0.07965 0.03083 0.01253 Iteration 1 RMS(Cart)= 0.00064542 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80508 0.00004 0.00002 -0.00002 0.00000 2.80508 R2 2.52281 0.00043 0.00009 0.00014 0.00023 2.52304 R3 2.85302 0.00027 0.00006 0.00017 0.00023 2.85325 R4 2.51986 -0.00020 0.00000 -0.00022 -0.00021 2.51965 R5 2.88473 0.00008 0.00015 0.00008 0.00023 2.88496 R6 2.04276 0.00001 -0.00001 0.00006 0.00005 2.04281 R7 2.04507 -0.00007 -0.00002 -0.00007 -0.00009 2.04498 R8 2.53697 0.00014 0.00000 0.00030 0.00030 2.53727 R9 2.03936 0.00013 0.00000 0.00036 0.00036 2.03972 R10 2.86173 0.00004 -0.00001 -0.00007 -0.00008 2.86165 R11 2.04701 -0.00005 0.00004 -0.00018 -0.00014 2.04687 R12 2.82043 0.00016 0.00003 0.00017 0.00020 2.82063 R13 2.04058 0.00006 0.00001 0.00006 0.00007 2.04066 R14 2.04206 0.00004 0.00001 0.00006 0.00008 2.04214 R15 2.09478 -0.00006 -0.00006 -0.00018 -0.00023 2.09455 R16 2.72930 0.00007 0.00024 0.00020 0.00044 2.72975 R17 2.08697 0.00006 0.00003 0.00012 0.00015 2.08712 R18 3.55080 0.00031 -0.00014 -0.00020 -0.00034 3.55046 R19 3.21591 0.00006 0.00004 -0.00009 -0.00006 3.21586 R20 2.75040 0.00059 0.00000 0.00061 0.00061 2.75101 A1 2.18311 -0.00013 -0.00015 -0.00020 -0.00036 2.18275 A2 1.96091 -0.00005 0.00006 -0.00007 0.00003 1.96094 A3 2.13910 0.00017 0.00008 0.00026 0.00033 2.13943 A4 2.19143 0.00002 0.00001 0.00030 0.00029 2.19172 A5 1.96128 0.00003 -0.00008 0.00001 -0.00004 1.96123 A6 2.13047 -0.00005 0.00007 -0.00030 -0.00025 2.13023 A7 2.15716 -0.00006 -0.00003 -0.00034 -0.00036 2.15680 A8 2.15336 0.00001 -0.00003 0.00011 0.00009 2.15344 A9 1.97261 0.00005 0.00003 0.00023 0.00027 1.97288 A10 2.19944 -0.00006 0.00001 -0.00038 -0.00037 2.19907 A11 2.00615 0.00005 0.00005 0.00035 0.00040 2.00655 A12 2.07729 0.00001 -0.00005 0.00001 -0.00005 2.07724 A13 2.18512 0.00004 -0.00010 0.00026 0.00016 2.18528 A14 2.02721 -0.00009 0.00003 -0.00053 -0.00049 2.02672 A15 2.07084 0.00005 0.00007 0.00026 0.00033 2.07117 A16 2.15702 0.00005 0.00005 0.00010 0.00015 2.15718 A17 2.15439 -0.00003 -0.00002 -0.00013 -0.00015 2.15423 A18 1.97165 -0.00002 -0.00003 0.00000 -0.00003 1.97163 A19 1.89874 -0.00003 0.00001 0.00002 0.00005 1.89879 A20 1.99612 -0.00005 0.00022 -0.00030 -0.00009 1.99602 A21 1.89102 0.00012 -0.00015 -0.00005 -0.00020 1.89082 A22 2.00172 0.00003 0.00016 0.00038 0.00053 2.00226 A23 1.86308 -0.00006 -0.00003 -0.00008 -0.00012 1.86296 A24 1.80334 0.00000 -0.00026 0.00002 -0.00024 1.80310 A25 1.92268 -0.00002 0.00017 -0.00006 0.00012 1.92280 A26 1.97357 -0.00003 -0.00022 -0.00063 -0.00086 1.97271 A27 1.81257 0.00010 0.00000 0.00072 0.00073 1.81330 A28 1.98876 0.00000 0.00002 0.00032 0.00034 1.98909 A29 1.83163 -0.00004 -0.00026 -0.00022 -0.00048 1.83115 A30 1.92093 0.00000 0.00029 -0.00006 0.00023 1.92115 A31 2.03446 0.00007 0.00004 -0.00004 0.00000 2.03446 A32 1.69173 -0.00007 0.00004 0.00006 0.00010 1.69184 A33 1.86543 0.00033 -0.00003 0.00050 0.00046 1.86589 A34 1.94278 -0.00004 -0.00017 0.00007 -0.00009 1.94269 D1 0.01095 -0.00001 0.00092 -0.00124 -0.00032 0.01062 D2 -3.12728 0.00000 0.00070 -0.00124 -0.00054 -3.12782 D3 3.13988 -0.00003 0.00080 -0.00100 -0.00020 3.13968 D4 0.00165 -0.00001 0.00058 -0.00100 -0.00042 0.00124 D5 3.13055 -0.00001 -0.00014 -0.00025 -0.00039 3.13016 D6 0.00716 0.00003 -0.00007 0.00142 0.00135 0.00851 D7 0.00285 0.00001 -0.00001 -0.00051 -0.00052 0.00233 D8 -3.12054 0.00005 0.00006 0.00116 0.00122 -3.11932 D9 0.87259 0.00006 -0.00060 0.00101 0.00042 0.87301 D10 3.12037 0.00002 -0.00060 0.00088 0.00028 3.12064 D11 -1.08097 0.00007 -0.00037 0.00093 0.00056 -1.08041 D12 -2.28129 0.00004 -0.00072 0.00124 0.00053 -2.28076 D13 -0.03351 0.00000 -0.00072 0.00111 0.00039 -0.03312 D14 2.04833 0.00005 -0.00049 0.00116 0.00067 2.04900 D15 -3.12983 0.00002 0.00070 -0.00041 0.00029 -3.12954 D16 -0.00068 -0.00002 -0.00067 -0.00031 -0.00097 -0.00165 D17 0.00810 0.00000 0.00094 -0.00042 0.00052 0.00862 D18 3.13724 -0.00004 -0.00042 -0.00031 -0.00073 3.13651 D19 -0.87907 -0.00004 -0.00025 0.00069 0.00044 -0.87863 D20 3.14077 -0.00001 -0.00066 0.00041 -0.00026 3.14051 D21 1.14009 -0.00006 -0.00037 0.00058 0.00022 1.14031 D22 2.26575 -0.00002 -0.00046 0.00069 0.00023 2.26598 D23 0.00241 0.00001 -0.00087 0.00041 -0.00046 0.00194 D24 -1.99827 -0.00004 -0.00058 0.00059 0.00001 -1.99826 D25 -0.00293 0.00002 -0.00080 0.00094 0.00013 -0.00280 D26 3.13255 0.00000 -0.00027 0.00057 0.00031 3.13285 D27 3.11169 0.00000 -0.00042 0.00012 -0.00030 3.11139 D28 -0.03601 -0.00003 0.00012 -0.00025 -0.00013 -0.03615 D29 0.92739 0.00007 -0.00013 0.00009 -0.00004 0.92735 D30 -3.09555 0.00000 0.00031 0.00000 0.00032 -3.09523 D31 -1.10972 -0.00002 0.00006 0.00018 0.00023 -1.10949 D32 -2.23915 0.00005 0.00022 -0.00067 -0.00045 -2.23959 D33 0.02110 -0.00002 0.00067 -0.00076 -0.00009 0.02101 D34 2.00692 -0.00004 0.00041 -0.00059 -0.00018 2.00675 D35 -0.88520 -0.00002 0.00021 -0.00019 0.00002 -0.88518 D36 -3.12468 0.00004 0.00035 0.00047 0.00082 -3.12387 D37 1.05599 0.00006 0.00016 0.00051 0.00066 1.05665 D38 2.25070 -0.00005 0.00071 -0.00053 0.00018 2.25087 D39 0.01121 0.00001 0.00085 0.00013 0.00098 0.01219 D40 -2.09130 0.00003 0.00065 0.00017 0.00082 -2.09047 D41 -0.99474 0.00006 -0.00052 -0.00043 -0.00096 -0.99570 D42 1.04749 0.00005 -0.00060 -0.00047 -0.00107 1.04643 D43 -3.11858 0.00006 -0.00056 -0.00006 -0.00063 -3.11921 D44 1.08571 -0.00005 -0.00041 -0.00061 -0.00101 1.08470 D45 -0.91799 -0.00008 -0.00024 -0.00084 -0.00107 -0.91907 D46 -0.93317 -0.00005 -0.00050 -0.00075 -0.00125 -0.93442 D47 -2.93687 -0.00007 -0.00033 -0.00099 -0.00131 -2.93819 D48 -3.08001 -0.00003 -0.00053 -0.00096 -0.00149 -3.08150 D49 1.19947 -0.00006 -0.00036 -0.00120 -0.00155 1.19792 D50 -0.06813 -0.00003 0.00071 0.00053 0.00123 -0.06689 D51 1.87245 0.00030 0.00064 0.00113 0.00177 1.87422 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.003655 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-1.177133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520203 0.943971 0.043666 2 6 0 -0.202078 2.155727 -0.418233 3 6 0 -1.512509 2.370609 -0.298254 4 1 0 -2.007378 3.262375 -0.656641 5 6 0 1.908421 3.416686 -0.155370 6 6 0 2.559376 2.309964 0.237278 7 1 0 2.168142 4.431478 0.104997 8 1 0 3.438520 2.293851 0.869793 9 6 0 -0.048492 -0.108718 0.636133 10 1 0 0.499062 -0.983539 0.953921 11 1 0 -1.108885 -0.180982 0.831472 12 1 0 -2.192604 1.663159 0.157865 13 6 0 0.729073 3.172767 -1.073411 14 1 0 0.223055 4.091388 -1.432024 15 6 0 2.000564 1.012767 -0.245331 16 1 0 2.552366 0.125595 0.112811 17 8 0 1.258234 2.590133 -2.284676 18 16 0 2.090152 1.114829 -2.119237 19 8 0 1.306984 0.004421 -2.641649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484383 0.000000 3 C 2.506815 1.333341 0.000000 4 H 3.500584 2.130871 1.081010 0.000000 5 C 2.842724 2.472513 3.580147 3.950767 0.000000 6 C 2.462041 2.842378 4.107398 4.749886 1.342665 7 H 3.857741 3.327275 4.237568 4.402483 1.079374 8 H 3.319825 3.864201 5.087526 5.738105 2.157063 9 C 1.335136 2.502597 3.027125 4.107647 4.109071 10 H 2.131738 3.497056 4.106661 5.186900 4.751716 11 H 2.130748 2.800763 2.819541 3.857263 4.798042 12 H 2.808842 2.129954 1.082155 1.804223 4.471172 13 C 2.501803 1.526654 2.503801 2.769456 1.514317 14 H 3.488866 2.226049 2.694197 2.502661 2.219353 15 C 1.509875 2.487547 3.766725 4.614489 2.407366 16 H 2.191850 3.462717 4.661789 5.587728 3.364204 17 O 2.945456 2.409322 3.416297 3.710341 2.374843 18 S 2.678074 3.038290 4.227544 4.851895 3.031228 19 O 2.951727 3.442233 4.363472 5.053664 4.264606 6 7 8 9 10 6 C 0.000000 7 H 2.161339 0.000000 8 H 1.083158 2.601581 0.000000 9 C 3.579118 5.080252 4.241014 0.000000 10 H 3.950397 5.729652 4.403269 1.079869 0.000000 11 H 4.473703 5.704512 5.177370 1.080653 1.801273 12 H 4.796454 5.165510 5.710882 2.822322 3.857950 13 C 2.410880 2.245867 3.448136 3.780912 4.630104 14 H 3.379117 2.502291 4.343814 4.689553 5.614606 15 C 1.492616 3.440698 2.225398 2.496666 2.770912 16 H 2.187923 4.322999 2.461631 2.663313 2.480666 17 O 2.851616 3.151035 3.846051 4.185984 4.882211 18 S 2.683594 3.994178 3.484608 3.696341 4.047100 19 O 3.895155 5.280577 4.702676 3.548799 3.815354 11 12 13 14 15 11 H 0.000000 12 H 2.242554 0.000000 13 C 4.272506 3.511574 0.000000 14 H 5.015040 3.776169 1.108387 0.000000 15 C 3.500459 4.262422 2.639699 3.747758 0.000000 16 H 3.743691 4.988073 3.743899 4.851775 1.104457 17 O 4.795071 4.328230 1.444520 2.013052 2.682921 18 S 4.540886 4.881379 2.679813 3.580253 1.878821 19 O 4.234780 4.778682 3.582146 4.397885 2.690754 16 17 18 19 16 H 0.000000 17 O 3.673781 0.000000 18 S 2.484807 1.701757 0.000000 19 O 3.025345 2.610692 1.455773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851323 -0.818936 0.546080 2 6 0 -1.374689 0.191242 -0.407346 3 6 0 -2.508619 0.088715 -1.101240 4 1 0 -2.854207 0.840976 -1.796405 5 6 0 -0.133797 1.913759 0.860109 6 6 0 0.354832 0.989326 1.702376 7 1 0 -0.284688 2.958934 1.083471 8 1 0 0.665454 1.176437 2.723030 9 6 0 -1.442168 -1.981352 0.832925 10 1 0 -1.034648 -2.704330 1.523827 11 1 0 -2.370320 -2.304290 0.383418 12 1 0 -3.172242 -0.763504 -1.035014 13 6 0 -0.457240 1.405376 -0.529167 14 1 0 -0.816613 2.181088 -1.234604 15 6 0 0.460397 -0.399134 1.164851 16 1 0 0.849572 -1.133450 1.892277 17 8 0 0.790696 0.974939 -1.115696 18 16 0 1.627604 -0.262799 -0.301099 19 8 0 1.545761 -1.522571 -1.026048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3560077 1.1224371 0.9704652 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8916223744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000201 0.000105 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323566777398E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014313 0.000151843 -0.000018523 2 6 -0.000045857 0.000079906 0.000106032 3 6 -0.000021541 -0.000065674 0.000011044 4 1 0.000014797 0.000021578 0.000003658 5 6 -0.000082180 -0.000044591 0.000059170 6 6 0.000155465 0.000106347 0.000010654 7 1 0.000034610 0.000029377 0.000014523 8 1 -0.000045055 0.000001332 -0.000003705 9 6 -0.000132115 -0.000145968 0.000061607 10 1 0.000003097 -0.000014845 0.000047677 11 1 -0.000016255 0.000004866 0.000013489 12 1 0.000036761 0.000028965 -0.000022018 13 6 0.000073337 -0.000085829 -0.000198018 14 1 -0.000027946 -0.000023812 0.000032642 15 6 0.000046301 0.000015629 0.000112492 16 1 0.000002887 -0.000035237 0.000012562 17 8 -0.000055478 0.000054619 0.000052292 18 16 0.000092433 0.000122348 -0.000011299 19 8 -0.000047573 -0.000200854 -0.000284278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284278 RMS 0.000081215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282072 RMS 0.000069270 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.69D-06 DEPred=-1.18D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-03 DXNew= 5.0454D+00 1.7410D-02 Trust test= 1.44D+00 RLast= 5.80D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00893 0.01033 0.01231 0.01385 Eigenvalues --- 0.01853 0.02016 0.02067 0.02245 0.02429 Eigenvalues --- 0.03933 0.04870 0.05233 0.05717 0.07248 Eigenvalues --- 0.07637 0.08385 0.10403 0.11341 0.12670 Eigenvalues --- 0.14895 0.15552 0.15954 0.16006 0.16067 Eigenvalues --- 0.16105 0.16282 0.18754 0.19423 0.20787 Eigenvalues --- 0.23407 0.24722 0.27771 0.30636 0.32893 Eigenvalues --- 0.33660 0.33968 0.35367 0.36619 0.37112 Eigenvalues --- 0.37251 0.37301 0.38985 0.40042 0.43244 Eigenvalues --- 0.47752 0.51144 0.51460 0.69613 0.76738 Eigenvalues --- 0.85253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.84659072D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87442 -0.78085 -0.12846 0.03881 -0.00392 Iteration 1 RMS(Cart)= 0.00119047 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80508 0.00000 -0.00003 0.00001 -0.00002 2.80506 R2 2.52304 0.00024 -0.00008 0.00039 0.00031 2.52335 R3 2.85325 0.00015 0.00011 0.00010 0.00021 2.85346 R4 2.51965 -0.00003 -0.00005 0.00013 0.00008 2.51973 R5 2.88496 0.00000 0.00013 -0.00002 0.00011 2.88507 R6 2.04281 0.00001 0.00007 0.00005 0.00012 2.04293 R7 2.04498 -0.00005 -0.00007 -0.00006 -0.00013 2.04485 R8 2.53727 -0.00003 0.00033 -0.00021 0.00012 2.53739 R9 2.03972 0.00004 0.00037 0.00006 0.00043 2.04015 R10 2.86165 0.00002 -0.00012 0.00007 -0.00005 2.86160 R11 2.04687 -0.00004 -0.00016 -0.00013 -0.00029 2.04658 R12 2.82063 0.00009 0.00016 0.00015 0.00031 2.82095 R13 2.04066 0.00003 0.00005 0.00003 0.00008 2.04073 R14 2.04214 0.00002 0.00005 0.00005 0.00010 2.04224 R15 2.09455 -0.00002 -0.00021 -0.00001 -0.00022 2.09432 R16 2.72975 -0.00004 0.00024 -0.00012 0.00012 2.72986 R17 2.08712 0.00003 0.00012 0.00007 0.00019 2.08731 R18 3.55046 0.00028 -0.00029 0.00008 -0.00022 3.55024 R19 3.21586 0.00005 -0.00009 0.00019 0.00010 3.21595 R20 2.75101 0.00028 0.00062 0.00021 0.00082 2.75183 A1 2.18275 -0.00007 -0.00030 -0.00006 -0.00037 2.18238 A2 1.96094 -0.00003 0.00004 0.00001 0.00006 1.96100 A3 2.13943 0.00010 0.00026 0.00006 0.00032 2.13975 A4 2.19172 0.00000 0.00032 0.00011 0.00043 2.19215 A5 1.96123 0.00002 -0.00007 -0.00009 -0.00015 1.96108 A6 2.13023 -0.00001 -0.00025 -0.00003 -0.00028 2.12994 A7 2.15680 -0.00002 -0.00034 -0.00006 -0.00039 2.15640 A8 2.15344 0.00000 0.00011 0.00002 0.00013 2.15357 A9 1.97288 0.00002 0.00022 0.00005 0.00026 1.97314 A10 2.19907 -0.00004 -0.00038 -0.00017 -0.00055 2.19853 A11 2.00655 0.00002 0.00038 0.00002 0.00040 2.00696 A12 2.07724 0.00001 -0.00002 0.00016 0.00014 2.07738 A13 2.18528 0.00001 0.00023 0.00003 0.00026 2.18554 A14 2.02672 -0.00002 -0.00051 -0.00004 -0.00055 2.02617 A15 2.07117 0.00001 0.00028 0.00001 0.00029 2.07146 A16 2.15718 0.00003 0.00010 0.00010 0.00019 2.15737 A17 2.15423 -0.00001 -0.00016 0.00001 -0.00016 2.15408 A18 1.97163 -0.00001 0.00005 -0.00005 0.00000 1.97163 A19 1.89879 -0.00003 -0.00014 -0.00005 -0.00018 1.89861 A20 1.99602 -0.00004 -0.00024 -0.00023 -0.00047 1.99555 A21 1.89082 0.00011 0.00000 0.00012 0.00012 1.89094 A22 2.00226 0.00000 0.00049 -0.00006 0.00043 2.00269 A23 1.86296 -0.00003 -0.00001 0.00011 0.00010 1.86306 A24 1.80310 0.00000 -0.00012 0.00017 0.00005 1.80315 A25 1.92280 -0.00004 0.00018 0.00006 0.00023 1.92303 A26 1.97271 0.00000 -0.00071 -0.00019 -0.00091 1.97180 A27 1.81330 0.00008 0.00056 0.00040 0.00096 1.81425 A28 1.98909 0.00000 0.00032 -0.00004 0.00029 1.98938 A29 1.83115 -0.00003 -0.00040 -0.00038 -0.00079 1.83036 A30 1.92115 0.00000 0.00010 0.00020 0.00030 1.92145 A31 2.03446 0.00007 0.00001 0.00002 0.00002 2.03449 A32 1.69184 -0.00009 0.00009 -0.00008 0.00000 1.69184 A33 1.86589 0.00028 0.00050 0.00060 0.00110 1.86699 A34 1.94269 -0.00001 0.00003 -0.00003 0.00000 1.94270 D1 0.01062 -0.00001 0.00061 -0.00121 -0.00060 0.01002 D2 -3.12782 0.00000 0.00032 -0.00049 -0.00018 -3.12800 D3 3.13968 -0.00001 0.00062 -0.00041 0.00021 3.13989 D4 0.00124 0.00000 0.00033 0.00031 0.00064 0.00187 D5 3.13016 0.00003 -0.00005 0.00212 0.00206 3.13223 D6 0.00851 -0.00001 0.00112 -0.00136 -0.00024 0.00827 D7 0.00233 0.00003 -0.00007 0.00124 0.00117 0.00350 D8 -3.11932 -0.00001 0.00111 -0.00224 -0.00113 -3.12046 D9 0.87301 0.00003 -0.00003 -0.00022 -0.00025 0.87276 D10 3.12064 0.00000 -0.00002 -0.00039 -0.00041 3.12024 D11 -1.08041 0.00005 0.00008 0.00000 0.00007 -1.08034 D12 -2.28076 0.00003 -0.00002 0.00056 0.00053 -2.28022 D13 -0.03312 0.00000 -0.00001 0.00039 0.00038 -0.03275 D14 2.04900 0.00005 0.00009 0.00077 0.00086 2.04986 D15 -3.12954 -0.00001 0.00006 -0.00009 -0.00003 -3.12957 D16 -0.00165 0.00000 -0.00087 0.00052 -0.00035 -0.00200 D17 0.00862 -0.00002 0.00038 -0.00087 -0.00049 0.00813 D18 3.13651 -0.00001 -0.00055 -0.00026 -0.00082 3.13569 D19 -0.87863 -0.00004 -0.00018 -0.00029 -0.00047 -0.87910 D20 3.14051 0.00001 -0.00055 0.00003 -0.00051 3.14000 D21 1.14031 -0.00003 -0.00026 -0.00012 -0.00038 1.13992 D22 2.26598 -0.00003 -0.00046 0.00040 -0.00006 2.26592 D23 0.00194 0.00002 -0.00083 0.00072 -0.00011 0.00183 D24 -1.99826 -0.00002 -0.00054 0.00057 0.00002 -1.99824 D25 -0.00280 0.00002 0.00072 -0.00030 0.00042 -0.00238 D26 3.13285 -0.00001 0.00060 -0.00050 0.00010 3.13295 D27 3.11139 0.00000 0.00012 0.00008 0.00020 3.11159 D28 -0.03615 -0.00002 0.00000 -0.00012 -0.00012 -0.03626 D29 0.92735 0.00007 0.00008 0.00024 0.00032 0.92767 D30 -3.09523 -0.00001 0.00004 -0.00018 -0.00014 -3.09537 D31 -1.10949 -0.00003 0.00015 0.00006 0.00021 -1.10928 D32 -2.23959 0.00005 -0.00048 0.00058 0.00010 -2.23949 D33 0.02101 -0.00002 -0.00052 0.00016 -0.00035 0.02065 D34 2.00675 -0.00004 -0.00041 0.00040 0.00000 2.00675 D35 -0.88518 -0.00002 -0.00002 0.00013 0.00011 -0.88508 D36 -3.12387 0.00002 0.00054 0.00038 0.00092 -3.12295 D37 1.05665 0.00004 0.00050 0.00042 0.00092 1.05757 D38 2.25087 -0.00004 -0.00013 -0.00006 -0.00019 2.25068 D39 0.01219 -0.00001 0.00043 0.00019 0.00062 0.01281 D40 -2.09047 0.00002 0.00039 0.00023 0.00062 -2.08985 D41 -0.99570 0.00004 -0.00095 -0.00074 -0.00169 -0.99740 D42 1.04643 0.00004 -0.00111 -0.00068 -0.00179 1.04463 D43 -3.11921 0.00003 -0.00061 -0.00062 -0.00123 -3.12044 D44 1.08470 -0.00004 -0.00098 -0.00068 -0.00166 1.08304 D45 -0.91907 -0.00007 -0.00119 -0.00078 -0.00197 -0.92103 D46 -0.93442 -0.00001 -0.00125 -0.00075 -0.00200 -0.93642 D47 -2.93819 -0.00004 -0.00145 -0.00086 -0.00231 -2.94050 D48 -3.08150 0.00000 -0.00144 -0.00058 -0.00203 -3.08353 D49 1.19792 -0.00003 -0.00165 -0.00069 -0.00234 1.19558 D50 -0.06689 -0.00002 0.00130 0.00091 0.00222 -0.06468 D51 1.87422 0.00025 0.00191 0.00153 0.00344 1.87766 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.007874 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-1.118071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519989 0.943682 0.043432 2 6 0 -0.202430 2.155598 -0.417804 3 6 0 -1.512805 2.370956 -0.297595 4 1 0 -2.007027 3.263232 -0.655795 5 6 0 1.908133 3.416318 -0.155586 6 6 0 2.559589 2.309806 0.237043 7 1 0 2.168150 4.431247 0.104893 8 1 0 3.438618 2.293770 0.869455 9 6 0 -0.048940 -0.108850 0.636323 10 1 0 0.498495 -0.983295 0.955486 11 1 0 -1.109289 -0.180324 0.832478 12 1 0 -2.193226 1.663629 0.158066 13 6 0 0.728639 3.172514 -1.073428 14 1 0 0.222167 4.090807 -1.431875 15 6 0 2.000425 1.012627 -0.245718 16 1 0 2.551531 0.125010 0.112706 17 8 0 1.257445 2.589823 -2.284894 18 16 0 2.091592 1.115727 -2.119376 19 8 0 1.311150 0.004204 -2.644701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484375 0.000000 3 C 2.507122 1.333383 0.000000 4 H 3.500720 2.130742 1.081073 0.000000 5 C 2.842620 2.472378 3.579912 3.949952 0.000000 6 C 2.462468 2.842773 4.107794 4.749754 1.342729 7 H 3.857891 3.327378 4.237479 4.401705 1.079601 8 H 3.320158 3.864371 5.087687 5.737708 2.157130 9 C 1.335298 2.502492 3.027299 4.107872 4.109023 10 H 2.132028 3.497123 4.106890 5.187183 4.751648 11 H 2.130852 2.800380 2.819383 3.857326 4.797598 12 H 2.809449 2.130006 1.082086 1.804375 4.471180 13 C 2.501721 1.526713 2.503694 2.768847 1.514292 14 H 3.488499 2.225681 2.693437 2.501296 2.219534 15 C 1.509985 2.487683 3.767033 4.614440 2.407151 16 H 2.191389 3.462518 4.661700 5.587440 3.364321 17 O 2.945289 2.409526 3.416365 3.710016 2.374961 18 S 2.679044 3.039608 4.229204 4.853094 3.030321 19 O 2.955438 3.446518 4.368655 5.058390 4.265513 6 7 8 9 10 6 C 0.000000 7 H 2.161296 0.000000 8 H 1.083002 2.601432 0.000000 9 C 3.579629 5.080392 4.241462 0.000000 10 H 3.950795 5.729618 4.403508 1.079910 0.000000 11 H 4.473920 5.704172 5.177448 1.080706 1.801351 12 H 4.797191 5.165669 5.711465 2.822831 3.858426 13 C 2.411219 2.246117 3.448329 3.780903 4.630357 14 H 3.379467 2.502880 4.344079 4.689143 5.614478 15 C 1.492781 3.440643 2.225609 2.497119 2.771712 16 H 2.188346 4.323277 2.462339 2.662952 2.480639 17 O 2.852044 3.151398 3.846437 4.186047 4.882954 18 S 2.682826 3.993233 3.483586 3.698019 4.049522 19 O 3.896004 5.281422 4.702927 3.553554 3.820590 11 12 13 14 15 11 H 0.000000 12 H 2.242747 0.000000 13 C 4.272234 3.511496 0.000000 14 H 5.014242 3.775344 1.108269 0.000000 15 C 3.500852 4.263046 2.639632 3.747581 0.000000 16 H 3.743381 4.988199 3.743946 4.851723 1.104559 17 O 4.795118 4.328166 1.444581 2.013057 2.682873 18 S 4.542999 4.883299 2.679930 3.580295 1.878706 19 O 4.240678 4.784333 3.584188 4.399677 2.692050 16 17 18 19 16 H 0.000000 17 O 3.674024 0.000000 18 S 2.485007 1.701810 0.000000 19 O 3.025959 2.611086 1.456207 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851429 -0.820385 0.544852 2 6 0 -1.375627 0.190271 -0.407596 3 6 0 -2.509403 0.087980 -1.101859 4 1 0 -2.854928 0.841176 -1.796141 5 6 0 -0.135902 1.912460 0.861184 6 6 0 0.353373 0.988047 1.703201 7 1 0 -0.287442 2.957568 1.085510 8 1 0 0.663425 1.174651 2.723956 9 6 0 -1.442075 -1.983314 0.830780 10 1 0 -1.035331 -2.706212 1.522287 11 1 0 -2.370443 -2.305766 0.381242 12 1 0 -3.172488 -0.764684 -1.037104 13 6 0 -0.458716 1.404972 -0.528539 14 1 0 -0.818717 2.180544 -1.233625 15 6 0 0.459889 -0.400006 1.164352 16 1 0 0.848644 -1.135205 1.891265 17 8 0 0.789593 0.975669 -1.115258 18 16 0 1.628459 -0.260418 -0.300058 19 8 0 1.551818 -1.520111 -1.026581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3564663 1.1213816 0.9698300 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8556541011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000385 0.000274 -0.000500 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323579051839E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048243 0.000064652 0.000046133 2 6 -0.000039605 0.000042545 0.000009028 3 6 0.000055430 -0.000061544 -0.000025940 4 1 0.000000926 -0.000006900 0.000023704 5 6 0.000052637 0.000052954 0.000114241 6 6 -0.000087000 0.000070753 -0.000081567 7 1 -0.000018227 -0.000055283 -0.000020165 8 1 0.000001950 -0.000006193 0.000018871 9 6 -0.000003403 0.000054322 0.000102839 10 1 -0.000012302 -0.000008263 -0.000033230 11 1 0.000008291 -0.000014296 -0.000037423 12 1 0.000024615 0.000026534 0.000004140 13 6 0.000106641 -0.000186999 -0.000167237 14 1 -0.000006620 0.000044047 0.000007758 15 6 -0.000017991 -0.000070084 0.000178979 16 1 0.000037302 0.000023049 -0.000024223 17 8 -0.000100001 0.000090026 0.000110225 18 16 -0.000093565 -0.000203049 -0.000186667 19 8 0.000139165 0.000143729 -0.000039464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203049 RMS 0.000078689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201801 RMS 0.000044882 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.23D-06 DEPred=-1.12D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.44D-03 DXNew= 5.0454D+00 2.5327D-02 Trust test= 1.10D+00 RLast= 8.44D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00877 0.00950 0.01217 0.01350 Eigenvalues --- 0.01850 0.01959 0.02070 0.02199 0.02838 Eigenvalues --- 0.03855 0.04809 0.05225 0.05983 0.07218 Eigenvalues --- 0.07612 0.08417 0.10355 0.11178 0.12662 Eigenvalues --- 0.13884 0.15653 0.15954 0.16014 0.16070 Eigenvalues --- 0.16135 0.16235 0.18742 0.19498 0.20732 Eigenvalues --- 0.23501 0.24696 0.27943 0.30289 0.31283 Eigenvalues --- 0.33670 0.33916 0.35379 0.36585 0.37188 Eigenvalues --- 0.37257 0.37531 0.37939 0.39621 0.42238 Eigenvalues --- 0.47763 0.50543 0.51545 0.71490 0.75820 Eigenvalues --- 0.93927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.39040257D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84600 0.60599 -0.43940 -0.04036 0.02777 Iteration 1 RMS(Cart)= 0.00057092 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80506 -0.00006 0.00000 -0.00007 -0.00007 2.80499 R2 2.52335 -0.00001 -0.00004 -0.00006 -0.00009 2.52325 R3 2.85346 0.00002 0.00002 -0.00003 -0.00001 2.85345 R4 2.51973 -0.00009 -0.00009 0.00005 -0.00003 2.51970 R5 2.88507 -0.00002 0.00003 -0.00005 -0.00002 2.88504 R6 2.04293 -0.00001 0.00001 0.00000 0.00002 2.04295 R7 2.04485 -0.00003 0.00000 -0.00005 -0.00005 2.04480 R8 2.53739 -0.00009 0.00015 -0.00012 0.00003 2.53742 R9 2.04015 -0.00006 0.00013 -0.00010 0.00004 2.04019 R10 2.86160 0.00001 -0.00003 0.00007 0.00004 2.86164 R11 2.04658 0.00001 -0.00006 -0.00001 -0.00007 2.04651 R12 2.82095 0.00000 0.00004 0.00003 0.00007 2.82102 R13 2.04073 -0.00001 0.00002 -0.00003 -0.00001 2.04073 R14 2.04224 -0.00001 0.00001 -0.00002 0.00000 2.04224 R15 2.09432 0.00004 -0.00005 0.00007 0.00003 2.09435 R16 2.72986 -0.00012 -0.00004 -0.00021 -0.00025 2.72961 R17 2.08731 -0.00001 0.00002 0.00000 0.00002 2.08734 R18 3.55024 0.00020 -0.00003 0.00021 0.00018 3.55042 R19 3.21595 0.00005 -0.00006 0.00016 0.00010 3.21605 R20 2.75183 -0.00017 0.00020 -0.00009 0.00010 2.75193 A1 2.18238 -0.00002 -0.00005 -0.00005 -0.00010 2.18228 A2 1.96100 -0.00001 -0.00002 0.00003 0.00002 1.96102 A3 2.13975 0.00003 0.00007 0.00002 0.00008 2.13983 A4 2.19215 -0.00006 0.00010 -0.00008 0.00002 2.19217 A5 1.96108 0.00002 -0.00001 -0.00001 -0.00002 1.96107 A6 2.12994 0.00004 -0.00010 0.00010 0.00000 2.12994 A7 2.15640 0.00001 -0.00011 0.00007 -0.00004 2.15637 A8 2.15357 -0.00001 0.00004 -0.00004 0.00001 2.15358 A9 1.97314 0.00000 0.00006 -0.00003 0.00003 1.97317 A10 2.19853 0.00002 -0.00012 0.00004 -0.00008 2.19845 A11 2.00696 -0.00003 0.00011 -0.00009 0.00002 2.00698 A12 2.07738 0.00001 0.00001 0.00005 0.00005 2.07743 A13 2.18554 -0.00001 0.00011 0.00000 0.00011 2.18565 A14 2.02617 0.00004 -0.00018 0.00009 -0.00009 2.02608 A15 2.07146 -0.00003 0.00006 -0.00009 -0.00003 2.07143 A16 2.15737 0.00000 0.00001 0.00001 0.00002 2.15739 A17 2.15408 0.00000 -0.00005 -0.00002 -0.00007 2.15401 A18 1.97163 0.00000 0.00002 -0.00001 0.00002 1.97164 A19 1.89861 -0.00004 -0.00017 -0.00005 -0.00021 1.89839 A20 1.99555 0.00000 -0.00013 0.00000 -0.00013 1.99542 A21 1.89094 0.00006 0.00013 0.00004 0.00018 1.89112 A22 2.00269 -0.00002 0.00015 -0.00021 -0.00005 2.00263 A23 1.86306 0.00002 0.00002 0.00020 0.00022 1.86328 A24 1.80315 -0.00002 0.00001 0.00005 0.00007 1.80322 A25 1.92303 -0.00005 0.00013 -0.00022 -0.00008 1.92295 A26 1.97180 0.00003 -0.00014 0.00018 0.00004 1.97185 A27 1.81425 0.00005 0.00000 0.00040 0.00041 1.81466 A28 1.98938 0.00000 0.00011 -0.00009 0.00002 1.98940 A29 1.83036 -0.00002 -0.00003 -0.00026 -0.00028 1.83008 A30 1.92145 -0.00001 -0.00009 0.00000 -0.00009 1.92136 A31 2.03449 0.00006 0.00003 -0.00003 0.00000 2.03448 A32 1.69184 -0.00009 0.00000 -0.00003 -0.00002 1.69182 A33 1.86699 0.00016 0.00014 0.00043 0.00057 1.86756 A34 1.94270 0.00001 0.00007 -0.00005 0.00002 1.94272 D1 0.01002 0.00000 0.00115 -0.00067 0.00047 0.01050 D2 -3.12800 0.00000 0.00092 -0.00054 0.00037 -3.12762 D3 3.13989 -0.00001 0.00084 -0.00046 0.00038 3.14027 D4 0.00187 -0.00001 0.00061 -0.00033 0.00028 0.00216 D5 3.13223 -0.00004 -0.00046 -0.00045 -0.00091 3.13132 D6 0.00827 0.00003 0.00059 0.00045 0.00104 0.00931 D7 0.00350 -0.00002 -0.00012 -0.00068 -0.00080 0.00270 D8 -3.12046 0.00004 0.00092 0.00022 0.00114 -3.11931 D9 0.87276 0.00002 -0.00033 0.00030 -0.00003 0.87273 D10 3.12024 0.00000 -0.00018 0.00014 -0.00004 3.12020 D11 -1.08034 0.00004 -0.00035 0.00048 0.00013 -1.08021 D12 -2.28022 0.00001 -0.00062 0.00050 -0.00012 -2.28034 D13 -0.03275 -0.00001 -0.00047 0.00034 -0.00013 -0.03288 D14 2.04986 0.00003 -0.00065 0.00068 0.00004 2.04990 D15 -3.12957 -0.00002 0.00000 -0.00020 -0.00020 -3.12977 D16 -0.00200 0.00001 -0.00040 0.00033 -0.00007 -0.00208 D17 0.00813 -0.00001 0.00025 -0.00034 -0.00009 0.00804 D18 3.13569 0.00002 -0.00015 0.00019 0.00004 3.13573 D19 -0.87910 -0.00003 -0.00046 0.00009 -0.00036 -0.87947 D20 3.14000 0.00002 -0.00042 0.00042 0.00000 3.14000 D21 1.13992 0.00000 -0.00045 0.00033 -0.00012 1.13980 D22 2.26592 -0.00004 -0.00068 0.00022 -0.00046 2.26546 D23 0.00183 0.00002 -0.00064 0.00055 -0.00009 0.00174 D24 -1.99824 0.00000 -0.00067 0.00045 -0.00022 -1.99846 D25 -0.00238 0.00000 0.00066 -0.00011 0.00055 -0.00183 D26 3.13295 0.00000 0.00042 -0.00018 0.00025 3.13320 D27 3.11159 -0.00001 0.00032 -0.00004 0.00028 3.11187 D28 -0.03626 -0.00002 0.00009 -0.00010 -0.00002 -0.03628 D29 0.92767 0.00004 0.00008 0.00014 0.00022 0.92789 D30 -3.09537 0.00000 -0.00012 -0.00007 -0.00019 -3.09556 D31 -1.10928 -0.00002 -0.00001 0.00001 0.00001 -1.10927 D32 -2.23949 0.00003 -0.00024 0.00021 -0.00002 -2.23951 D33 0.02065 -0.00001 -0.00044 0.00000 -0.00043 0.02022 D34 2.00675 -0.00003 -0.00032 0.00008 -0.00024 2.00651 D35 -0.88508 -0.00001 -0.00003 -0.00006 -0.00010 -0.88517 D36 -3.12295 -0.00001 -0.00005 -0.00005 -0.00010 -3.12305 D37 1.05757 0.00001 0.00002 0.00018 0.00020 1.05777 D38 2.25068 -0.00002 -0.00025 -0.00012 -0.00037 2.25031 D39 0.01281 -0.00002 -0.00026 -0.00011 -0.00038 0.01243 D40 -2.08985 0.00000 -0.00020 0.00012 -0.00008 -2.08993 D41 -0.99740 0.00002 -0.00014 -0.00049 -0.00063 -0.99803 D42 1.04463 0.00002 -0.00025 -0.00043 -0.00068 1.04396 D43 -3.12044 0.00000 -0.00006 -0.00054 -0.00060 -3.12104 D44 1.08304 -0.00003 -0.00014 -0.00058 -0.00072 1.08233 D45 -0.92103 -0.00005 -0.00025 -0.00064 -0.00089 -0.92192 D46 -0.93642 0.00001 -0.00028 -0.00040 -0.00068 -0.93710 D47 -2.94050 0.00000 -0.00039 -0.00046 -0.00085 -2.94134 D48 -3.08353 0.00003 -0.00034 -0.00013 -0.00047 -3.08400 D49 1.19558 0.00001 -0.00045 -0.00019 -0.00064 1.19493 D50 -0.06468 0.00000 0.00029 0.00060 0.00088 -0.06379 D51 1.87766 0.00014 0.00046 0.00105 0.00151 1.87917 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003361 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-3.755703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519915 0.943738 0.043659 2 6 0 -0.202482 2.155611 -0.417602 3 6 0 -1.512758 2.371214 -0.296957 4 1 0 -2.006910 3.263578 -0.655062 5 6 0 1.907952 3.416279 -0.155814 6 6 0 2.559477 2.309870 0.237049 7 1 0 2.168074 4.431275 0.104378 8 1 0 3.438292 2.293874 0.869700 9 6 0 -0.049117 -0.108677 0.636546 10 1 0 0.498078 -0.983508 0.955049 11 1 0 -1.109618 -0.180384 0.831788 12 1 0 -2.193124 1.664113 0.159074 13 6 0 0.728521 3.172256 -1.073712 14 1 0 0.221932 4.090501 -1.432160 15 6 0 2.000329 1.012594 -0.245594 16 1 0 2.551474 0.125007 0.112883 17 8 0 1.257104 2.589443 -2.285059 18 16 0 2.092139 1.115814 -2.119308 19 8 0 1.312929 0.003884 -2.645746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484337 0.000000 3 C 2.507084 1.333366 0.000000 4 H 3.500674 2.130714 1.081082 0.000000 5 C 2.842515 2.472194 3.579572 3.949520 0.000000 6 C 2.462423 2.842671 4.107557 4.749454 1.342746 7 H 3.857853 3.327257 4.237150 4.401222 1.079620 8 H 3.319960 3.864129 5.087235 5.737199 2.157177 9 C 1.335249 2.502349 3.027133 4.107713 4.108925 10 H 2.131991 3.497002 4.106719 5.187019 4.751830 11 H 2.130768 2.800133 2.819085 3.857036 4.797610 12 H 2.809420 2.129972 1.082061 1.804379 4.470801 13 C 2.501665 1.526700 2.503666 2.768789 1.514312 14 H 3.488403 2.225591 2.693285 2.501084 2.219526 15 C 1.509978 2.487660 3.766997 4.614386 2.407134 16 H 2.191425 3.462519 4.661694 5.587417 3.364341 17 O 2.945288 2.409563 3.416476 3.710140 2.375067 18 S 2.679538 3.040109 4.229926 4.853773 3.030077 19 O 2.957211 3.448337 4.370992 5.060609 4.265941 6 7 8 9 10 6 C 0.000000 7 H 2.161286 0.000000 8 H 1.082968 2.601472 0.000000 9 C 3.579627 5.080384 4.241301 0.000000 10 H 3.951105 5.729956 4.403791 1.079906 0.000000 11 H 4.474073 5.704365 5.177535 1.080705 1.801357 12 H 4.796905 5.165290 5.710904 2.822681 3.858243 13 C 2.411266 2.246183 3.448372 3.780770 4.630265 14 H 3.379500 2.502907 4.344122 4.688935 5.614320 15 C 1.492821 3.440639 2.225600 2.497129 2.771773 16 H 2.188403 4.323310 2.462357 2.663063 2.480823 17 O 2.852256 3.151447 3.846745 4.185910 4.882663 18 S 2.682646 3.992846 3.483406 3.698525 4.049673 19 O 3.896404 5.281690 4.703146 3.555458 3.821603 11 12 13 14 15 11 H 0.000000 12 H 2.242476 0.000000 13 C 4.271987 3.511448 0.000000 14 H 5.013875 3.775167 1.108282 0.000000 15 C 3.500817 4.263013 2.639586 3.747552 0.000000 16 H 3.743485 4.988205 3.743914 4.851707 1.104571 17 O 4.794585 4.328290 1.444449 2.013006 2.682956 18 S 4.543164 4.884172 2.679865 3.580308 1.878799 19 O 4.242161 4.787043 3.584886 4.400398 2.692721 16 17 18 19 16 H 0.000000 17 O 3.674093 0.000000 18 S 2.485028 1.701863 0.000000 19 O 3.026334 2.611192 1.456261 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851394 -0.821077 0.544446 2 6 0 -1.375964 0.189501 -0.407822 3 6 0 -2.509732 0.086953 -1.102025 4 1 0 -2.855587 0.840241 -1.796056 5 6 0 -0.137494 1.912015 0.861383 6 6 0 0.352058 0.987772 1.703452 7 1 0 -0.289521 2.957050 1.085815 8 1 0 0.661419 1.174245 2.724404 9 6 0 -1.441467 -1.984384 0.829790 10 1 0 -1.034148 -2.707659 1.520558 11 1 0 -2.369043 -2.307546 0.379132 12 1 0 -3.172508 -0.765929 -1.037398 13 6 0 -0.459510 1.404552 -0.528555 14 1 0 -0.819914 2.180036 -1.233554 15 6 0 0.459561 -0.400138 1.164319 16 1 0 0.848599 -1.135273 1.891162 17 8 0 0.788999 0.976058 -1.115113 18 16 0 1.628914 -0.259079 -0.299444 19 8 0 1.554967 -1.518690 -1.026497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3567420 1.1209773 0.9695674 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8450866081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000124 0.000164 -0.000356 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323583201474E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001380 0.000091685 0.000004418 2 6 -0.000032218 0.000046447 -0.000003792 3 6 0.000036800 -0.000042932 -0.000025482 4 1 -0.000002146 -0.000012542 0.000020222 5 6 0.000106047 0.000048476 0.000099761 6 6 -0.000133470 0.000069726 -0.000089111 7 1 -0.000032628 -0.000063033 -0.000015821 8 1 0.000018264 0.000000480 0.000018502 9 6 -0.000040696 -0.000059174 0.000007565 10 1 -0.000004899 0.000007162 0.000012135 11 1 0.000010518 0.000001518 0.000015191 12 1 0.000014289 0.000020284 0.000009993 13 6 0.000086327 -0.000141287 -0.000111214 14 1 -0.000000699 0.000046945 -0.000000709 15 6 -0.000014882 -0.000070151 0.000161040 16 1 0.000028973 0.000029716 -0.000024463 17 8 -0.000087187 0.000070479 0.000080745 18 16 -0.000112142 -0.000250150 -0.000191176 19 8 0.000158370 0.000206353 0.000032193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250150 RMS 0.000079201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253940 RMS 0.000040024 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -4.15D-07 DEPred=-3.76D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.80D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00844 0.00926 0.01196 0.01371 Eigenvalues --- 0.01855 0.01934 0.02081 0.02215 0.03736 Eigenvalues --- 0.03956 0.04737 0.05174 0.06031 0.07221 Eigenvalues --- 0.07677 0.08312 0.10211 0.11107 0.12444 Eigenvalues --- 0.13062 0.15754 0.15954 0.16014 0.16072 Eigenvalues --- 0.16140 0.16202 0.18653 0.19216 0.20958 Eigenvalues --- 0.23605 0.24798 0.26645 0.28198 0.30544 Eigenvalues --- 0.33668 0.33867 0.34973 0.35572 0.37181 Eigenvalues --- 0.37251 0.37310 0.37533 0.39621 0.42431 Eigenvalues --- 0.47551 0.50463 0.51792 0.70632 0.76582 Eigenvalues --- 0.97123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.55958736D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75506 -0.46692 -0.73203 0.40042 0.04347 Iteration 1 RMS(Cart)= 0.00068627 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80499 -0.00002 -0.00005 0.00002 -0.00003 2.80496 R2 2.52325 0.00007 0.00001 0.00005 0.00005 2.52331 R3 2.85345 0.00001 -0.00004 -0.00002 -0.00006 2.85338 R4 2.51970 -0.00005 0.00003 -0.00019 -0.00016 2.51954 R5 2.88504 0.00000 -0.00009 0.00009 0.00000 2.88504 R6 2.04295 -0.00002 0.00002 -0.00005 -0.00003 2.04292 R7 2.04480 -0.00002 -0.00003 -0.00003 -0.00006 2.04474 R8 2.53742 -0.00010 -0.00009 0.00004 -0.00005 2.53737 R9 2.04019 -0.00007 -0.00002 -0.00010 -0.00012 2.04007 R10 2.86164 0.00002 0.00008 0.00008 0.00015 2.86179 R11 2.04651 0.00003 -0.00008 0.00010 0.00002 2.04654 R12 2.82102 0.00000 0.00006 0.00004 0.00010 2.82113 R13 2.04073 0.00000 -0.00001 -0.00001 -0.00002 2.04071 R14 2.04224 -0.00001 0.00000 -0.00001 -0.00001 2.04222 R15 2.09435 0.00004 0.00008 0.00005 0.00013 2.09448 R16 2.72961 -0.00009 -0.00042 -0.00006 -0.00048 2.72913 R17 2.08734 -0.00002 0.00000 -0.00004 -0.00004 2.08730 R18 3.55042 0.00014 0.00028 0.00012 0.00040 3.55082 R19 3.21605 0.00005 0.00014 0.00012 0.00026 3.21631 R20 2.75193 -0.00025 0.00003 -0.00022 -0.00019 2.75175 A1 2.18228 0.00000 0.00001 -0.00004 -0.00003 2.18225 A2 1.96102 -0.00001 -0.00001 0.00000 -0.00001 1.96100 A3 2.13983 0.00001 0.00000 0.00004 0.00005 2.13988 A4 2.19217 -0.00005 0.00000 -0.00012 -0.00012 2.19205 A5 1.96107 0.00001 -0.00002 0.00004 0.00001 1.96108 A6 2.12994 0.00004 0.00003 0.00009 0.00011 2.13005 A7 2.15637 0.00002 0.00003 0.00001 0.00005 2.15641 A8 2.15358 -0.00001 0.00000 -0.00002 -0.00002 2.15356 A9 1.97317 -0.00001 -0.00003 0.00000 -0.00002 1.97314 A10 2.19845 0.00003 -0.00005 0.00015 0.00010 2.19855 A11 2.00698 -0.00003 -0.00007 -0.00006 -0.00013 2.00685 A12 2.07743 0.00000 0.00012 -0.00009 0.00003 2.07746 A13 2.18565 -0.00003 0.00009 -0.00005 0.00004 2.18569 A14 2.02608 0.00005 0.00001 0.00007 0.00009 2.02617 A15 2.07143 -0.00002 -0.00011 -0.00002 -0.00013 2.07131 A16 2.15739 0.00000 0.00000 0.00002 0.00002 2.15741 A17 2.15401 0.00001 -0.00001 0.00002 0.00000 2.15402 A18 1.97164 -0.00001 0.00001 -0.00003 -0.00002 1.97162 A19 1.89839 -0.00002 -0.00028 0.00000 -0.00028 1.89811 A20 1.99542 0.00001 -0.00022 0.00016 -0.00005 1.99537 A21 1.89112 0.00004 0.00032 -0.00012 0.00020 1.89132 A22 2.00263 -0.00002 -0.00018 -0.00007 -0.00026 2.00238 A23 1.86328 0.00002 0.00026 0.00014 0.00040 1.86368 A24 1.80322 -0.00001 0.00021 -0.00012 0.00009 1.80331 A25 1.92295 -0.00004 -0.00002 -0.00021 -0.00023 1.92272 A26 1.97185 0.00002 0.00021 0.00012 0.00033 1.97218 A27 1.81466 0.00004 0.00019 0.00036 0.00055 1.81521 A28 1.98940 0.00001 -0.00007 0.00002 -0.00005 1.98935 A29 1.83008 -0.00002 -0.00019 -0.00017 -0.00036 1.82972 A30 1.92136 -0.00001 -0.00013 -0.00012 -0.00025 1.92111 A31 2.03448 0.00004 0.00002 -0.00001 0.00001 2.03449 A32 1.69182 -0.00006 -0.00009 0.00002 -0.00007 1.69175 A33 1.86756 0.00009 0.00055 0.00019 0.00075 1.86830 A34 1.94272 0.00001 0.00007 -0.00017 -0.00010 1.94262 D1 0.01050 0.00000 0.00062 -0.00041 0.00021 0.01071 D2 -3.12762 -0.00001 0.00077 -0.00075 0.00002 -3.12761 D3 3.14027 0.00000 0.00063 -0.00021 0.00042 3.14069 D4 0.00216 -0.00001 0.00078 -0.00055 0.00023 0.00238 D5 3.13132 0.00001 -0.00005 0.00035 0.00030 3.13162 D6 0.00931 -0.00001 0.00011 -0.00018 -0.00007 0.00924 D7 0.00270 0.00001 -0.00006 0.00013 0.00007 0.00276 D8 -3.11931 -0.00001 0.00010 -0.00040 -0.00030 -3.11961 D9 0.87273 0.00000 -0.00041 0.00046 0.00005 0.87278 D10 3.12020 0.00000 -0.00036 0.00042 0.00006 3.12026 D11 -1.08021 0.00002 -0.00028 0.00056 0.00028 -1.07993 D12 -2.28034 0.00000 -0.00041 0.00065 0.00025 -2.28010 D13 -0.03288 0.00000 -0.00035 0.00061 0.00026 -0.03261 D14 2.04990 0.00002 -0.00027 0.00076 0.00048 2.05038 D15 -3.12977 -0.00001 -0.00032 0.00011 -0.00022 -3.12998 D16 -0.00208 0.00001 0.00032 -0.00019 0.00013 -0.00195 D17 0.00804 -0.00001 -0.00049 0.00048 0.00000 0.00803 D18 3.13573 0.00002 0.00016 0.00018 0.00034 3.13607 D19 -0.87947 -0.00002 -0.00077 0.00033 -0.00044 -0.87990 D20 3.14000 0.00002 -0.00009 0.00030 0.00020 3.14021 D21 1.13980 0.00001 -0.00044 0.00043 -0.00001 1.13980 D22 2.26546 -0.00003 -0.00062 0.00000 -0.00062 2.26484 D23 0.00174 0.00001 0.00005 -0.00003 0.00002 0.00176 D24 -1.99846 0.00000 -0.00030 0.00010 -0.00019 -1.99865 D25 -0.00183 -0.00001 0.00059 -0.00024 0.00035 -0.00148 D26 3.13320 -0.00001 0.00010 -0.00005 0.00005 3.13325 D27 3.11187 -0.00001 0.00051 -0.00019 0.00032 3.11220 D28 -0.03628 -0.00001 0.00003 0.00000 0.00002 -0.03626 D29 0.92789 0.00002 0.00031 -0.00005 0.00026 0.92815 D30 -3.09556 0.00000 -0.00038 0.00011 -0.00027 -3.09583 D31 -1.10927 -0.00001 -0.00006 0.00002 -0.00004 -1.10931 D32 -2.23951 0.00002 0.00024 0.00000 0.00024 -2.23928 D33 0.02022 0.00000 -0.00045 0.00016 -0.00029 0.01993 D34 2.00651 -0.00002 -0.00013 0.00007 -0.00007 2.00644 D35 -0.88517 -0.00001 -0.00004 -0.00018 -0.00022 -0.88539 D36 -3.12305 -0.00002 -0.00026 -0.00019 -0.00044 -3.12349 D37 1.05777 0.00000 0.00007 0.00006 0.00013 1.05790 D38 2.25031 -0.00001 -0.00050 0.00000 -0.00050 2.24981 D39 0.01243 -0.00002 -0.00071 -0.00001 -0.00072 0.01171 D40 -2.08993 0.00000 -0.00038 0.00024 -0.00015 -2.09008 D41 -0.99803 0.00001 -0.00045 -0.00038 -0.00082 -0.99885 D42 1.04396 0.00000 -0.00048 -0.00036 -0.00084 1.04312 D43 -3.12104 -0.00001 -0.00046 -0.00044 -0.00090 -3.12195 D44 1.08233 -0.00002 -0.00048 -0.00044 -0.00092 1.08141 D45 -0.92192 -0.00003 -0.00067 -0.00032 -0.00099 -0.92291 D46 -0.93710 0.00002 -0.00046 -0.00029 -0.00074 -0.93784 D47 -2.94134 0.00001 -0.00065 -0.00017 -0.00082 -2.94216 D48 -3.08400 0.00003 -0.00018 -0.00015 -0.00033 -3.08434 D49 1.19493 0.00002 -0.00038 -0.00003 -0.00041 1.19453 D50 -0.06379 0.00001 0.00067 0.00047 0.00114 -0.06265 D51 1.87917 0.00008 0.00126 0.00065 0.00191 1.88108 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004193 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-2.651158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519732 0.943668 0.043620 2 6 0 -0.202547 2.155582 -0.417666 3 6 0 -1.512663 2.371360 -0.296519 4 1 0 -2.006866 3.263757 -0.654423 5 6 0 1.907738 3.416152 -0.155932 6 6 0 2.559114 2.309737 0.237067 7 1 0 2.167761 4.431113 0.104229 8 1 0 3.437631 2.293643 0.870152 9 6 0 -0.049404 -0.108569 0.636787 10 1 0 0.497698 -0.983350 0.955561 11 1 0 -1.109865 -0.180016 0.832301 12 1 0 -2.192869 1.664503 0.160060 13 6 0 0.728473 3.171975 -1.074137 14 1 0 0.221902 4.090374 -1.432432 15 6 0 2.000109 1.012378 -0.245685 16 1 0 2.551482 0.124887 0.112620 17 8 0 1.256758 2.589230 -2.285343 18 16 0 2.092875 1.116063 -2.119541 19 8 0 1.315148 0.003996 -2.647606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484320 0.000000 3 C 2.506916 1.333282 0.000000 4 H 3.500539 2.130651 1.081066 0.000000 5 C 2.842457 2.472013 3.579176 3.949157 0.000000 6 C 2.462244 2.842396 4.107053 4.749009 1.342719 7 H 3.857713 3.326978 4.236591 4.400657 1.079556 8 H 3.319597 3.863733 5.086509 5.736549 2.157185 9 C 1.335277 2.502340 3.026919 4.107489 4.108828 10 H 2.132022 3.496997 4.106499 5.186792 4.751763 11 H 2.130791 2.800118 2.818865 3.856752 4.797391 12 H 2.809157 2.129861 1.082031 1.804327 4.470247 13 C 2.501661 1.526699 2.503670 2.768873 1.514394 14 H 3.488437 2.225607 2.693329 2.501199 2.219476 15 C 1.509946 2.487607 3.766827 4.614285 2.407222 16 H 2.191614 3.462600 4.661685 5.587432 3.364365 17 O 2.945362 2.409531 3.416516 3.710273 2.375283 18 S 2.680254 3.040713 4.230731 4.854589 3.029925 19 O 2.959454 3.450413 4.373618 5.063062 4.266429 6 7 8 9 10 6 C 0.000000 7 H 2.161259 0.000000 8 H 1.082980 2.601535 0.000000 9 C 3.579434 5.080173 4.240813 0.000000 10 H 3.950961 5.729772 4.403315 1.079897 0.000000 11 H 4.473766 5.703984 5.176885 1.080698 1.801332 12 H 4.796207 5.164528 5.709866 2.822321 3.857862 13 C 2.411215 2.246224 3.448371 3.780784 4.630298 14 H 3.379417 2.502758 4.344082 4.688966 5.614378 15 C 1.492876 3.440683 2.225579 2.497155 2.771852 16 H 2.188405 4.323297 2.462239 2.663430 2.481283 17 O 2.852508 3.151589 3.847171 4.186052 4.882926 18 S 2.682506 3.992533 3.483292 3.699517 4.050725 19 O 3.896823 5.281942 4.703407 3.558358 3.824381 11 12 13 14 15 11 H 0.000000 12 H 2.242110 0.000000 13 C 4.271983 3.511403 0.000000 14 H 5.013866 3.775182 1.108352 0.000000 15 C 3.500828 4.262741 2.639555 3.747592 0.000000 16 H 3.743843 4.988139 3.743862 4.851723 1.104552 17 O 4.794720 4.328400 1.444195 2.012912 2.683140 18 S 4.544307 4.885178 2.679783 3.580389 1.879013 19 O 4.245504 4.790246 3.585539 4.401172 2.693553 16 17 18 19 16 H 0.000000 17 O 3.674170 0.000000 18 S 2.485013 1.702000 0.000000 19 O 3.026877 2.611145 1.456161 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851687 -0.821931 0.543474 2 6 0 -1.376121 0.188961 -0.408509 3 6 0 -2.509671 0.086436 -1.102912 4 1 0 -2.855672 0.839941 -1.796611 5 6 0 -0.139236 1.911275 0.862160 6 6 0 0.350103 0.986783 1.704036 7 1 0 -0.291938 2.956062 1.086977 8 1 0 0.658344 1.172699 2.725441 9 6 0 -1.441640 -1.985525 0.828027 10 1 0 -1.034598 -2.708942 1.518796 11 1 0 -2.368997 -2.308636 0.376899 12 1 0 -3.172323 -0.766527 -1.038595 13 6 0 -0.459906 1.404279 -0.528349 14 1 0 -0.820404 2.180110 -1.233028 15 6 0 0.458758 -0.400839 1.164241 16 1 0 0.848012 -1.136019 1.890895 17 8 0 0.788800 0.976684 -1.114518 18 16 0 1.629581 -0.257773 -0.298426 19 8 0 1.558786 -1.516802 -1.026602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570821 1.1204024 0.9692572 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8312361466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000269 0.000322 -0.000314 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587457293E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021123 0.000028304 -0.000009134 2 6 0.000051134 0.000014664 -0.000022326 3 6 -0.000057737 -0.000003765 -0.000005057 4 1 -0.000009010 -0.000005685 0.000008909 5 6 0.000092482 0.000013485 0.000044343 6 6 -0.000109342 0.000033320 -0.000061093 7 1 -0.000029441 -0.000038165 -0.000005075 8 1 0.000020999 0.000006251 0.000008773 9 6 -0.000017641 -0.000026984 0.000006554 10 1 -0.000001849 0.000003235 0.000003224 11 1 0.000007155 -0.000000843 0.000007846 12 1 -0.000004565 0.000005419 0.000009125 13 6 0.000044017 -0.000048589 -0.000020122 14 1 0.000003006 0.000023451 -0.000004019 15 6 -0.000003800 -0.000039768 0.000083715 16 1 0.000005936 0.000022244 -0.000013608 17 8 -0.000040594 0.000028769 0.000019004 18 16 -0.000085240 -0.000186198 -0.000116307 19 8 0.000113366 0.000170854 0.000065248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186198 RMS 0.000052846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214691 RMS 0.000026314 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -4.26D-07 DEPred=-2.65D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 4.01D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00807 0.00975 0.01182 0.01373 Eigenvalues --- 0.01851 0.01951 0.02082 0.02247 0.03768 Eigenvalues --- 0.04104 0.04626 0.05060 0.05618 0.07251 Eigenvalues --- 0.07706 0.08341 0.10030 0.11223 0.11784 Eigenvalues --- 0.13102 0.15758 0.16000 0.16009 0.16072 Eigenvalues --- 0.16086 0.16184 0.18060 0.18837 0.20946 Eigenvalues --- 0.23300 0.23928 0.25492 0.28077 0.30626 Eigenvalues --- 0.33635 0.33741 0.34197 0.35468 0.37053 Eigenvalues --- 0.37247 0.37309 0.37492 0.39581 0.43081 Eigenvalues --- 0.47404 0.50657 0.53072 0.69478 0.76440 Eigenvalues --- 0.89470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.08017426D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49271 -0.47057 -0.08129 -0.06777 0.12692 Iteration 1 RMS(Cart)= 0.00034042 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80496 0.00001 -0.00002 0.00007 0.00005 2.80501 R2 2.52331 0.00003 -0.00002 0.00011 0.00008 2.52339 R3 2.85338 -0.00001 -0.00007 0.00001 -0.00006 2.85332 R4 2.51954 0.00007 -0.00006 0.00021 0.00015 2.51969 R5 2.88504 0.00001 -0.00004 -0.00001 -0.00005 2.88499 R6 2.04292 0.00000 -0.00003 0.00001 -0.00002 2.04290 R7 2.04474 0.00000 -0.00001 0.00000 0.00000 2.04474 R8 2.53737 -0.00007 -0.00007 -0.00007 -0.00014 2.53723 R9 2.04007 -0.00004 -0.00013 -0.00003 -0.00016 2.03990 R10 2.86179 0.00001 0.00009 0.00001 0.00010 2.86189 R11 2.04654 0.00002 0.00005 0.00004 0.00009 2.04663 R12 2.82113 -0.00001 0.00001 0.00000 0.00001 2.82114 R13 2.04071 0.00000 -0.00002 0.00001 -0.00001 2.04070 R14 2.04222 -0.00001 -0.00002 0.00000 -0.00002 2.04220 R15 2.09448 0.00002 0.00011 -0.00001 0.00010 2.09458 R16 2.72913 -0.00003 -0.00031 0.00007 -0.00024 2.72889 R17 2.08730 -0.00002 -0.00005 -0.00003 -0.00008 2.08722 R18 3.55082 0.00005 0.00026 0.00003 0.00028 3.55110 R19 3.21631 0.00002 0.00013 0.00009 0.00023 3.21654 R20 2.75175 -0.00021 -0.00022 -0.00014 -0.00035 2.75139 A1 2.18225 0.00001 0.00005 -0.00002 0.00003 2.18227 A2 1.96100 0.00000 -0.00001 0.00003 0.00002 1.96102 A3 2.13988 0.00000 -0.00004 -0.00001 -0.00004 2.13983 A4 2.19205 -0.00003 -0.00012 -0.00001 -0.00013 2.19191 A5 1.96108 -0.00001 0.00002 -0.00005 -0.00003 1.96106 A6 2.13005 0.00003 0.00010 0.00006 0.00016 2.13021 A7 2.15641 0.00001 0.00009 0.00001 0.00010 2.15652 A8 2.15356 0.00000 -0.00003 0.00002 -0.00001 2.15355 A9 1.97314 -0.00001 -0.00006 -0.00003 -0.00009 1.97305 A10 2.19855 0.00002 0.00013 0.00007 0.00019 2.19874 A11 2.00685 -0.00001 -0.00014 -0.00001 -0.00014 2.00670 A12 2.07746 -0.00001 0.00001 -0.00005 -0.00004 2.07742 A13 2.18569 -0.00002 -0.00001 -0.00008 -0.00010 2.18559 A14 2.02617 0.00003 0.00014 0.00004 0.00018 2.02634 A15 2.07131 -0.00001 -0.00012 0.00004 -0.00008 2.07123 A16 2.15741 0.00000 -0.00002 0.00001 -0.00001 2.15740 A17 2.15402 0.00001 0.00003 0.00002 0.00005 2.15406 A18 1.97162 0.00000 -0.00001 -0.00003 -0.00004 1.97159 A19 1.89811 -0.00001 -0.00014 0.00008 -0.00006 1.89806 A20 1.99537 0.00000 0.00001 0.00000 0.00001 1.99538 A21 1.89132 0.00001 0.00012 -0.00007 0.00005 1.89137 A22 2.00238 -0.00001 -0.00022 -0.00001 -0.00023 2.00214 A23 1.86368 0.00001 0.00021 0.00002 0.00023 1.86391 A24 1.80331 -0.00001 0.00007 -0.00003 0.00004 1.80335 A25 1.92272 -0.00001 -0.00014 -0.00003 -0.00017 1.92255 A26 1.97218 0.00001 0.00033 -0.00007 0.00025 1.97243 A27 1.81521 0.00001 0.00013 0.00013 0.00026 1.81547 A28 1.98935 0.00001 -0.00008 0.00004 -0.00004 1.98931 A29 1.82972 -0.00001 -0.00007 -0.00014 -0.00021 1.82951 A30 1.92111 0.00000 -0.00017 0.00007 -0.00010 1.92101 A31 2.03449 0.00001 0.00000 -0.00003 -0.00002 2.03447 A32 1.69175 -0.00002 -0.00005 0.00000 -0.00004 1.69170 A33 1.86830 0.00002 0.00026 0.00010 0.00035 1.86865 A34 1.94262 0.00000 -0.00004 -0.00011 -0.00015 1.94247 D1 0.01071 0.00000 0.00019 -0.00049 -0.00030 0.01041 D2 -3.12761 -0.00001 0.00009 -0.00043 -0.00034 -3.12795 D3 3.14069 0.00000 0.00023 -0.00030 -0.00007 3.14062 D4 0.00238 0.00000 0.00013 -0.00025 -0.00012 0.00227 D5 3.13162 0.00001 0.00005 -0.00007 -0.00002 3.13160 D6 0.00924 0.00000 -0.00017 0.00025 0.00008 0.00931 D7 0.00276 0.00000 0.00001 -0.00028 -0.00026 0.00250 D8 -3.11961 -0.00001 -0.00021 0.00004 -0.00017 -3.11979 D9 0.87278 -0.00001 -0.00002 0.00011 0.00009 0.87287 D10 3.12026 0.00000 0.00002 0.00008 0.00010 3.12035 D11 -1.07993 0.00001 0.00006 0.00021 0.00027 -1.07966 D12 -2.28010 0.00000 0.00002 0.00029 0.00031 -2.27979 D13 -0.03261 0.00000 0.00006 0.00026 0.00032 -0.03230 D14 2.05038 0.00001 0.00010 0.00039 0.00049 2.05087 D15 -3.12998 -0.00001 -0.00015 0.00003 -0.00011 -3.13009 D16 -0.00195 0.00000 0.00021 -0.00004 0.00017 -0.00178 D17 0.00803 0.00000 -0.00004 -0.00002 -0.00006 0.00797 D18 3.13607 0.00001 0.00031 -0.00009 0.00022 3.13628 D19 -0.87990 0.00000 -0.00025 0.00020 -0.00005 -0.87996 D20 3.14021 0.00001 0.00016 0.00014 0.00030 3.14051 D21 1.13980 0.00001 -0.00001 0.00022 0.00021 1.14001 D22 2.26484 -0.00001 -0.00034 0.00025 -0.00010 2.26474 D23 0.00176 0.00000 0.00007 0.00019 0.00026 0.00202 D24 -1.99865 0.00000 -0.00010 0.00027 0.00017 -1.99848 D25 -0.00148 -0.00001 0.00014 -0.00056 -0.00042 -0.00190 D26 3.13325 -0.00001 -0.00001 -0.00046 -0.00048 3.13277 D27 3.11220 0.00000 0.00019 -0.00021 -0.00002 3.11218 D28 -0.03626 0.00000 0.00003 -0.00011 -0.00007 -0.03633 D29 0.92815 0.00001 0.00012 0.00003 0.00014 0.92830 D30 -3.09583 0.00000 -0.00017 0.00009 -0.00008 -3.09590 D31 -1.10931 -0.00001 -0.00006 0.00006 -0.00001 -1.10932 D32 -2.23928 0.00001 0.00017 0.00036 0.00052 -2.23876 D33 0.01993 0.00000 -0.00012 0.00042 0.00030 0.02023 D34 2.00644 0.00000 -0.00002 0.00039 0.00037 2.00681 D35 -0.88539 0.00000 -0.00012 0.00009 -0.00003 -0.88542 D36 -3.12349 -0.00001 -0.00038 0.00018 -0.00019 -3.12369 D37 1.05790 0.00000 -0.00007 0.00017 0.00010 1.05799 D38 2.24981 0.00000 -0.00027 0.00019 -0.00008 2.24973 D39 0.01171 -0.00001 -0.00052 0.00028 -0.00025 0.01147 D40 -2.09008 0.00000 -0.00022 0.00026 0.00004 -2.09004 D41 -0.99885 -0.00001 -0.00020 -0.00024 -0.00043 -0.99928 D42 1.04312 0.00000 -0.00019 -0.00017 -0.00035 1.04277 D43 -3.12195 -0.00001 -0.00031 -0.00019 -0.00049 -3.12244 D44 1.08141 0.00000 -0.00024 -0.00020 -0.00044 1.08097 D45 -0.92291 0.00000 -0.00025 -0.00011 -0.00036 -0.92327 D46 -0.93784 0.00001 -0.00010 -0.00017 -0.00027 -0.93811 D47 -2.94216 0.00001 -0.00012 -0.00008 -0.00020 -2.94236 D48 -3.08434 0.00001 0.00013 -0.00017 -0.00004 -3.08437 D49 1.19453 0.00001 0.00012 -0.00008 0.00004 1.19457 D50 -0.06265 0.00001 0.00030 0.00021 0.00051 -0.06214 D51 1.88108 0.00002 0.00055 0.00029 0.00084 1.88192 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001756 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.094556D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4843 -DE/DX = 0.0 ! ! R2 R(1,9) 1.3353 -DE/DX = 0.0 ! ! R3 R(1,15) 1.5099 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3333 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.5267 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,12) 1.082 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3427 -DE/DX = -0.0001 ! ! R9 R(5,7) 1.0796 -DE/DX = 0.0 ! ! R10 R(5,13) 1.5144 -DE/DX = 0.0 ! ! R11 R(6,8) 1.083 -DE/DX = 0.0 ! ! R12 R(6,15) 1.4929 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0799 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0807 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1084 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4442 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1046 -DE/DX = 0.0 ! ! R18 R(15,18) 1.879 -DE/DX = 0.0 ! ! R19 R(17,18) 1.702 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4562 -DE/DX = -0.0002 ! ! A1 A(2,1,9) 125.0335 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.3572 -DE/DX = 0.0 ! ! A3 A(9,1,15) 122.6058 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.595 -DE/DX = 0.0 ! ! A5 A(1,2,13) 112.3617 -DE/DX = 0.0 ! ! A6 A(3,2,13) 122.0431 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.5534 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.3898 -DE/DX = 0.0 ! ! A9 A(4,3,12) 113.0528 -DE/DX = 0.0 ! ! A10 A(6,5,7) 125.9675 -DE/DX = 0.0 ! ! A11 A(6,5,13) 114.984 -DE/DX = 0.0 ! ! A12 A(7,5,13) 119.0298 -DE/DX = 0.0 ! ! A13 A(5,6,8) 125.2309 -DE/DX = 0.0 ! ! A14 A(5,6,15) 116.0908 -DE/DX = 0.0 ! ! A15 A(8,6,15) 118.6772 -DE/DX = 0.0 ! ! A16 A(1,9,10) 123.6104 -DE/DX = 0.0 ! ! A17 A(1,9,11) 123.416 -DE/DX = 0.0 ! ! A18 A(10,9,11) 112.9656 -DE/DX = 0.0 ! ! A19 A(2,13,5) 108.7539 -DE/DX = 0.0 ! ! A20 A(2,13,14) 114.3262 -DE/DX = 0.0 ! ! A21 A(2,13,17) 108.3646 -DE/DX = 0.0 ! ! A22 A(5,13,14) 114.7277 -DE/DX = 0.0 ! ! A23 A(5,13,17) 106.781 -DE/DX = 0.0 ! ! A24 A(14,13,17) 103.3221 -DE/DX = 0.0 ! ! A25 A(1,15,6) 110.1637 -DE/DX = 0.0 ! ! A26 A(1,15,16) 112.9975 -DE/DX = 0.0 ! ! A27 A(1,15,18) 104.0039 -DE/DX = 0.0 ! ! A28 A(6,15,16) 113.9814 -DE/DX = 0.0 ! ! A29 A(6,15,18) 104.8354 -DE/DX = 0.0 ! ! A30 A(16,15,18) 110.0715 -DE/DX = 0.0 ! ! A31 A(13,17,18) 116.5679 -DE/DX = 0.0 ! ! A32 A(15,18,17) 96.9301 -DE/DX = 0.0 ! ! A33 A(15,18,19) 107.0459 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.3039 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 0.6134 -DE/DX = 0.0 ! ! D2 D(9,1,2,13) -179.1986 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 179.9485 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) 0.1364 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 179.4284 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 0.5293 -DE/DX = 0.0 ! ! D7 D(15,1,9,10) 0.1584 -DE/DX = 0.0 ! ! D8 D(15,1,9,11) -178.7407 -DE/DX = 0.0 ! ! D9 D(2,1,15,6) 50.0065 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 178.7776 -DE/DX = 0.0 ! ! D11 D(2,1,15,18) -61.8756 -DE/DX = 0.0 ! ! D12 D(9,1,15,6) -130.6398 -DE/DX = 0.0 ! ! D13 D(9,1,15,16) -1.8687 -DE/DX = 0.0 ! ! D14 D(9,1,15,18) 117.4781 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -179.3347 -DE/DX = 0.0 ! ! D16 D(1,2,3,12) -0.1116 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 0.4603 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) 179.6834 -DE/DX = 0.0 ! ! D19 D(1,2,13,5) -50.4147 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 179.9206 -DE/DX = 0.0 ! ! D21 D(1,2,13,17) 65.3055 -DE/DX = 0.0 ! ! D22 D(3,2,13,5) 129.7656 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) 0.1009 -DE/DX = 0.0 ! ! D24 D(3,2,13,17) -114.5142 -DE/DX = 0.0 ! ! D25 D(7,5,6,8) -0.0848 -DE/DX = 0.0 ! ! D26 D(7,5,6,15) 179.5221 -DE/DX = 0.0 ! ! D27 D(13,5,6,8) 178.3158 -DE/DX = 0.0 ! ! D28 D(13,5,6,15) -2.0773 -DE/DX = 0.0 ! ! D29 D(6,5,13,2) 53.1793 -DE/DX = 0.0 ! ! D30 D(6,5,13,14) -177.3778 -DE/DX = 0.0 ! ! D31 D(6,5,13,17) -63.5589 -DE/DX = 0.0 ! ! D32 D(7,5,13,2) -128.3011 -DE/DX = 0.0 ! ! D33 D(7,5,13,14) 1.1418 -DE/DX = 0.0 ! ! D34 D(7,5,13,17) 114.9606 -DE/DX = 0.0 ! ! D35 D(5,6,15,1) -50.7294 -DE/DX = 0.0 ! ! D36 D(5,6,15,16) -178.963 -DE/DX = 0.0 ! ! D37 D(5,6,15,18) 60.613 -DE/DX = 0.0 ! ! D38 D(8,6,15,1) 128.9047 -DE/DX = 0.0 ! ! D39 D(8,6,15,16) 0.671 -DE/DX = 0.0 ! ! D40 D(8,6,15,18) -119.753 -DE/DX = 0.0 ! ! D41 D(2,13,17,18) -57.2298 -DE/DX = 0.0 ! ! D42 D(5,13,17,18) 59.7664 -DE/DX = 0.0 ! ! D43 D(14,13,17,18) -178.8744 -DE/DX = 0.0 ! ! D44 D(1,15,18,17) 61.9602 -DE/DX = 0.0 ! ! D45 D(1,15,18,19) -52.879 -DE/DX = 0.0 ! ! D46 D(6,15,18,17) -53.7343 -DE/DX = 0.0 ! ! D47 D(6,15,18,19) -168.5734 -DE/DX = 0.0 ! ! D48 D(16,15,18,17) -176.7195 -DE/DX = 0.0 ! ! D49 D(16,15,18,19) 68.4413 -DE/DX = 0.0 ! ! D50 D(13,17,18,15) -3.5895 -DE/DX = 0.0 ! ! D51 D(13,17,18,19) 107.7782 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519732 0.943668 0.043620 2 6 0 -0.202547 2.155582 -0.417666 3 6 0 -1.512663 2.371360 -0.296519 4 1 0 -2.006866 3.263757 -0.654423 5 6 0 1.907738 3.416152 -0.155932 6 6 0 2.559114 2.309737 0.237067 7 1 0 2.167761 4.431113 0.104229 8 1 0 3.437631 2.293643 0.870152 9 6 0 -0.049404 -0.108569 0.636787 10 1 0 0.497698 -0.983350 0.955561 11 1 0 -1.109865 -0.180016 0.832301 12 1 0 -2.192869 1.664503 0.160060 13 6 0 0.728473 3.171975 -1.074137 14 1 0 0.221902 4.090374 -1.432432 15 6 0 2.000109 1.012378 -0.245685 16 1 0 2.551482 0.124887 0.112620 17 8 0 1.256758 2.589230 -2.285343 18 16 0 2.092875 1.116063 -2.119541 19 8 0 1.315148 0.003996 -2.647606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484320 0.000000 3 C 2.506916 1.333282 0.000000 4 H 3.500539 2.130651 1.081066 0.000000 5 C 2.842457 2.472013 3.579176 3.949157 0.000000 6 C 2.462244 2.842396 4.107053 4.749009 1.342719 7 H 3.857713 3.326978 4.236591 4.400657 1.079556 8 H 3.319597 3.863733 5.086509 5.736549 2.157185 9 C 1.335277 2.502340 3.026919 4.107489 4.108828 10 H 2.132022 3.496997 4.106499 5.186792 4.751763 11 H 2.130791 2.800118 2.818865 3.856752 4.797391 12 H 2.809157 2.129861 1.082031 1.804327 4.470247 13 C 2.501661 1.526699 2.503670 2.768873 1.514394 14 H 3.488437 2.225607 2.693329 2.501199 2.219476 15 C 1.509946 2.487607 3.766827 4.614285 2.407222 16 H 2.191614 3.462600 4.661685 5.587432 3.364365 17 O 2.945362 2.409531 3.416516 3.710273 2.375283 18 S 2.680254 3.040713 4.230731 4.854589 3.029925 19 O 2.959454 3.450413 4.373618 5.063062 4.266429 6 7 8 9 10 6 C 0.000000 7 H 2.161259 0.000000 8 H 1.082980 2.601535 0.000000 9 C 3.579434 5.080173 4.240813 0.000000 10 H 3.950961 5.729772 4.403315 1.079897 0.000000 11 H 4.473766 5.703984 5.176885 1.080698 1.801332 12 H 4.796207 5.164528 5.709866 2.822321 3.857862 13 C 2.411215 2.246224 3.448371 3.780784 4.630298 14 H 3.379417 2.502758 4.344082 4.688966 5.614378 15 C 1.492876 3.440683 2.225579 2.497155 2.771852 16 H 2.188405 4.323297 2.462239 2.663430 2.481283 17 O 2.852508 3.151589 3.847171 4.186052 4.882926 18 S 2.682506 3.992533 3.483292 3.699517 4.050725 19 O 3.896823 5.281942 4.703407 3.558358 3.824381 11 12 13 14 15 11 H 0.000000 12 H 2.242110 0.000000 13 C 4.271983 3.511403 0.000000 14 H 5.013866 3.775182 1.108352 0.000000 15 C 3.500828 4.262741 2.639555 3.747592 0.000000 16 H 3.743843 4.988139 3.743862 4.851723 1.104552 17 O 4.794720 4.328400 1.444195 2.012912 2.683140 18 S 4.544307 4.885178 2.679783 3.580389 1.879013 19 O 4.245504 4.790246 3.585539 4.401172 2.693553 16 17 18 19 16 H 0.000000 17 O 3.674170 0.000000 18 S 2.485013 1.702000 0.000000 19 O 3.026877 2.611145 1.456161 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851687 -0.821931 0.543474 2 6 0 -1.376121 0.188961 -0.408509 3 6 0 -2.509671 0.086436 -1.102912 4 1 0 -2.855672 0.839941 -1.796611 5 6 0 -0.139236 1.911275 0.862160 6 6 0 0.350103 0.986783 1.704036 7 1 0 -0.291938 2.956062 1.086977 8 1 0 0.658344 1.172699 2.725441 9 6 0 -1.441640 -1.985525 0.828027 10 1 0 -1.034598 -2.708942 1.518796 11 1 0 -2.368997 -2.308636 0.376899 12 1 0 -3.172323 -0.766527 -1.038595 13 6 0 -0.459906 1.404279 -0.528349 14 1 0 -0.820404 2.180110 -1.233028 15 6 0 0.458758 -0.400839 1.164241 16 1 0 0.848012 -1.136019 1.890895 17 8 0 0.788800 0.976684 -1.114518 18 16 0 1.629581 -0.257773 -0.298426 19 8 0 1.558786 -1.516802 -1.026602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570821 1.1204024 0.9692572 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17304 -1.11255 -1.03892 -1.01204 -0.98349 Alpha occ. eigenvalues -- -0.90311 -0.86573 -0.79889 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61304 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52786 -0.51911 -0.50480 -0.49427 Alpha occ. eigenvalues -- -0.47264 -0.46704 -0.45288 -0.43334 -0.40920 Alpha occ. eigenvalues -- -0.39725 -0.38788 -0.36010 -0.32187 Alpha virt. eigenvalues -- -0.00887 -0.00171 0.01788 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11651 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13603 0.14832 0.18331 0.18880 0.20155 Alpha virt. eigenvalues -- 0.20265 0.20384 0.20427 0.20694 0.20978 Alpha virt. eigenvalues -- 0.21182 0.21348 0.22115 0.22384 0.22814 Alpha virt. eigenvalues -- 0.23222 0.23515 0.26759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912331 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.311765 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.843079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250149 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095652 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835802 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850326 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.360034 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839181 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837226 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839288 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.843448 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851076 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.414627 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821054 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572359 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822599 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652868 Mulliken charges: 1 1 C 0.087669 2 C -0.047137 3 C -0.311765 4 H 0.156921 5 C -0.250149 6 C -0.095652 7 H 0.164198 8 H 0.149674 9 C -0.360034 10 H 0.160819 11 H 0.162774 12 H 0.160712 13 C 0.156552 14 H 0.148924 15 C -0.414627 16 H 0.178946 17 O -0.572359 18 S 1.177401 19 O -0.652868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087669 2 C -0.047137 3 C 0.005869 5 C -0.085950 6 C 0.054022 9 C -0.036441 13 C 0.305476 15 C -0.235681 17 O -0.572359 18 S 1.177401 19 O -0.652868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7556 Y= 1.5154 Z= 3.5014 Tot= 3.8894 N-N= 3.528312361466D+02 E-N=-6.337350187564D+02 KE=-3.453649188673D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|LB3714|17-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.5197316823,0.9436678564,0.0436201891|C,-0.20254 7195,2.155581557,-0.4176663334|C,-1.512663109,2.3713600181,-0.29651921 51|H,-2.0068656096,3.2637572058,-0.6544234141|C,1.9077383095,3.4161519 913,-0.1559321209|C,2.5591143447,2.309736878,0.2370668287|H,2.16776096 18,4.4311133066,0.1042287942|H,3.4376306612,2.2936430528,0.8701517786| C,-0.0494037002,-0.108569243,0.6367874338|H,0.4976979644,-0.9833497536 ,0.9555612538|H,-1.1098648746,-0.1800162146,0.8323009767|H,-2.19286903 14,1.6645027458,0.1600596148|C,0.7284729442,3.1719754171,-1.0741368511 |H,0.2219017176,4.0903735646,-1.4324323676|C,2.0001092232,1.0123776616 ,-0.2456854508|H,2.5514815517,0.1248867513,0.1126200391|O,1.2567581471 ,2.5892303469,-2.2853434201|S,2.0928746676,1.1160626022,-2.1195405966| O,1.3151478045,0.0039959255,-2.6476063093||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.0323587|RMSD=9.679e-009|RMSF=5.285e-005|Dipole=0.7123584 ,0.4540334,1.2758877|PG=C01 [X(C8H8O2S1)]||@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 15:05:49 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5197316823,0.9436678564,0.0436201891 C,0,-0.202547195,2.155581557,-0.4176663334 C,0,-1.512663109,2.3713600181,-0.2965192151 H,0,-2.0068656096,3.2637572058,-0.6544234141 C,0,1.9077383095,3.4161519913,-0.1559321209 C,0,2.5591143447,2.309736878,0.2370668287 H,0,2.1677609618,4.4311133066,0.1042287942 H,0,3.4376306612,2.2936430528,0.8701517786 C,0,-0.0494037002,-0.108569243,0.6367874338 H,0,0.4976979644,-0.9833497536,0.9555612538 H,0,-1.1098648746,-0.1800162146,0.8323009767 H,0,-2.1928690314,1.6645027458,0.1600596148 C,0,0.7284729442,3.1719754171,-1.0741368511 H,0,0.2219017176,4.0903735646,-1.4324323676 C,0,2.0001092232,1.0123776616,-0.2456854508 H,0,2.5514815517,0.1248867513,0.1126200391 O,0,1.2567581471,2.5892303469,-2.2853434201 S,0,2.0928746676,1.1160626022,-2.1195405966 O,0,1.3151478045,0.0039959255,-2.6476063093 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4843 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.3353 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.5099 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3333 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.5267 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.082 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3427 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0796 calculate D2E/DX2 analytically ! ! R10 R(5,13) 1.5144 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.083 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.4929 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1084 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.4442 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1046 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.879 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.702 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4562 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 125.0335 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 112.3572 calculate D2E/DX2 analytically ! ! A3 A(9,1,15) 122.6058 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.595 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 112.3617 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 122.0431 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.5534 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 123.3898 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 113.0528 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 125.9675 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 114.984 calculate D2E/DX2 analytically ! ! A12 A(7,5,13) 119.0298 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 125.2309 calculate D2E/DX2 analytically ! ! A14 A(5,6,15) 116.0908 calculate D2E/DX2 analytically ! ! A15 A(8,6,15) 118.6772 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 123.6104 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 123.416 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 112.9656 calculate D2E/DX2 analytically ! ! A19 A(2,13,5) 108.7539 calculate D2E/DX2 analytically ! ! A20 A(2,13,14) 114.3262 calculate D2E/DX2 analytically ! ! A21 A(2,13,17) 108.3646 calculate D2E/DX2 analytically ! ! A22 A(5,13,14) 114.7277 calculate D2E/DX2 analytically ! ! A23 A(5,13,17) 106.781 calculate D2E/DX2 analytically ! ! A24 A(14,13,17) 103.3221 calculate D2E/DX2 analytically ! ! A25 A(1,15,6) 110.1637 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 112.9975 calculate D2E/DX2 analytically ! ! A27 A(1,15,18) 104.0039 calculate D2E/DX2 analytically ! ! A28 A(6,15,16) 113.9814 calculate D2E/DX2 analytically ! ! A29 A(6,15,18) 104.8354 calculate D2E/DX2 analytically ! ! A30 A(16,15,18) 110.0715 calculate D2E/DX2 analytically ! ! A31 A(13,17,18) 116.5679 calculate D2E/DX2 analytically ! ! A32 A(15,18,17) 96.9301 calculate D2E/DX2 analytically ! ! A33 A(15,18,19) 107.0459 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.3039 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 0.6134 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,13) -179.1986 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 179.9485 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) 0.1364 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 179.4284 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) 0.5293 calculate D2E/DX2 analytically ! ! D7 D(15,1,9,10) 0.1584 calculate D2E/DX2 analytically ! ! D8 D(15,1,9,11) -178.7407 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,6) 50.0065 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 178.7776 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,18) -61.8756 calculate D2E/DX2 analytically ! ! D12 D(9,1,15,6) -130.6398 calculate D2E/DX2 analytically ! ! D13 D(9,1,15,16) -1.8687 calculate D2E/DX2 analytically ! ! D14 D(9,1,15,18) 117.4781 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -179.3347 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,12) -0.1116 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 0.4603 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,12) 179.6834 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,5) -50.4147 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 179.9206 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,17) 65.3055 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,5) 129.7656 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) 0.1009 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,17) -114.5142 calculate D2E/DX2 analytically ! ! D25 D(7,5,6,8) -0.0848 calculate D2E/DX2 analytically ! ! D26 D(7,5,6,15) 179.5221 calculate D2E/DX2 analytically ! ! D27 D(13,5,6,8) 178.3158 calculate D2E/DX2 analytically ! ! D28 D(13,5,6,15) -2.0773 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,2) 53.1793 calculate D2E/DX2 analytically ! ! D30 D(6,5,13,14) -177.3778 calculate D2E/DX2 analytically ! ! D31 D(6,5,13,17) -63.5589 calculate D2E/DX2 analytically ! ! D32 D(7,5,13,2) -128.3011 calculate D2E/DX2 analytically ! ! D33 D(7,5,13,14) 1.1418 calculate D2E/DX2 analytically ! ! D34 D(7,5,13,17) 114.9606 calculate D2E/DX2 analytically ! ! D35 D(5,6,15,1) -50.7294 calculate D2E/DX2 analytically ! ! D36 D(5,6,15,16) -178.963 calculate D2E/DX2 analytically ! ! D37 D(5,6,15,18) 60.613 calculate D2E/DX2 analytically ! ! D38 D(8,6,15,1) 128.9047 calculate D2E/DX2 analytically ! ! D39 D(8,6,15,16) 0.671 calculate D2E/DX2 analytically ! ! D40 D(8,6,15,18) -119.753 calculate D2E/DX2 analytically ! ! D41 D(2,13,17,18) -57.2298 calculate D2E/DX2 analytically ! ! D42 D(5,13,17,18) 59.7664 calculate D2E/DX2 analytically ! ! D43 D(14,13,17,18) -178.8744 calculate D2E/DX2 analytically ! ! D44 D(1,15,18,17) 61.9602 calculate D2E/DX2 analytically ! ! D45 D(1,15,18,19) -52.879 calculate D2E/DX2 analytically ! ! D46 D(6,15,18,17) -53.7343 calculate D2E/DX2 analytically ! ! D47 D(6,15,18,19) -168.5734 calculate D2E/DX2 analytically ! ! D48 D(16,15,18,17) -176.7195 calculate D2E/DX2 analytically ! ! D49 D(16,15,18,19) 68.4413 calculate D2E/DX2 analytically ! ! D50 D(13,17,18,15) -3.5895 calculate D2E/DX2 analytically ! ! D51 D(13,17,18,19) 107.7782 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519732 0.943668 0.043620 2 6 0 -0.202547 2.155582 -0.417666 3 6 0 -1.512663 2.371360 -0.296519 4 1 0 -2.006866 3.263757 -0.654423 5 6 0 1.907738 3.416152 -0.155932 6 6 0 2.559114 2.309737 0.237067 7 1 0 2.167761 4.431113 0.104229 8 1 0 3.437631 2.293643 0.870152 9 6 0 -0.049404 -0.108569 0.636787 10 1 0 0.497698 -0.983350 0.955561 11 1 0 -1.109865 -0.180016 0.832301 12 1 0 -2.192869 1.664503 0.160060 13 6 0 0.728473 3.171975 -1.074137 14 1 0 0.221902 4.090374 -1.432432 15 6 0 2.000109 1.012378 -0.245685 16 1 0 2.551482 0.124887 0.112620 17 8 0 1.256758 2.589230 -2.285343 18 16 0 2.092875 1.116063 -2.119541 19 8 0 1.315148 0.003996 -2.647606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484320 0.000000 3 C 2.506916 1.333282 0.000000 4 H 3.500539 2.130651 1.081066 0.000000 5 C 2.842457 2.472013 3.579176 3.949157 0.000000 6 C 2.462244 2.842396 4.107053 4.749009 1.342719 7 H 3.857713 3.326978 4.236591 4.400657 1.079556 8 H 3.319597 3.863733 5.086509 5.736549 2.157185 9 C 1.335277 2.502340 3.026919 4.107489 4.108828 10 H 2.132022 3.496997 4.106499 5.186792 4.751763 11 H 2.130791 2.800118 2.818865 3.856752 4.797391 12 H 2.809157 2.129861 1.082031 1.804327 4.470247 13 C 2.501661 1.526699 2.503670 2.768873 1.514394 14 H 3.488437 2.225607 2.693329 2.501199 2.219476 15 C 1.509946 2.487607 3.766827 4.614285 2.407222 16 H 2.191614 3.462600 4.661685 5.587432 3.364365 17 O 2.945362 2.409531 3.416516 3.710273 2.375283 18 S 2.680254 3.040713 4.230731 4.854589 3.029925 19 O 2.959454 3.450413 4.373618 5.063062 4.266429 6 7 8 9 10 6 C 0.000000 7 H 2.161259 0.000000 8 H 1.082980 2.601535 0.000000 9 C 3.579434 5.080173 4.240813 0.000000 10 H 3.950961 5.729772 4.403315 1.079897 0.000000 11 H 4.473766 5.703984 5.176885 1.080698 1.801332 12 H 4.796207 5.164528 5.709866 2.822321 3.857862 13 C 2.411215 2.246224 3.448371 3.780784 4.630298 14 H 3.379417 2.502758 4.344082 4.688966 5.614378 15 C 1.492876 3.440683 2.225579 2.497155 2.771852 16 H 2.188405 4.323297 2.462239 2.663430 2.481283 17 O 2.852508 3.151589 3.847171 4.186052 4.882926 18 S 2.682506 3.992533 3.483292 3.699517 4.050725 19 O 3.896823 5.281942 4.703407 3.558358 3.824381 11 12 13 14 15 11 H 0.000000 12 H 2.242110 0.000000 13 C 4.271983 3.511403 0.000000 14 H 5.013866 3.775182 1.108352 0.000000 15 C 3.500828 4.262741 2.639555 3.747592 0.000000 16 H 3.743843 4.988139 3.743862 4.851723 1.104552 17 O 4.794720 4.328400 1.444195 2.012912 2.683140 18 S 4.544307 4.885178 2.679783 3.580389 1.879013 19 O 4.245504 4.790246 3.585539 4.401172 2.693553 16 17 18 19 16 H 0.000000 17 O 3.674170 0.000000 18 S 2.485013 1.702000 0.000000 19 O 3.026877 2.611145 1.456161 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851687 -0.821931 0.543474 2 6 0 -1.376121 0.188961 -0.408509 3 6 0 -2.509671 0.086436 -1.102912 4 1 0 -2.855672 0.839941 -1.796611 5 6 0 -0.139236 1.911275 0.862160 6 6 0 0.350103 0.986783 1.704036 7 1 0 -0.291938 2.956062 1.086977 8 1 0 0.658344 1.172699 2.725441 9 6 0 -1.441640 -1.985525 0.828027 10 1 0 -1.034598 -2.708942 1.518796 11 1 0 -2.368997 -2.308636 0.376899 12 1 0 -3.172323 -0.766527 -1.038595 13 6 0 -0.459906 1.404279 -0.528349 14 1 0 -0.820404 2.180110 -1.233028 15 6 0 0.458758 -0.400839 1.164241 16 1 0 0.848012 -1.136019 1.890895 17 8 0 0.788800 0.976684 -1.114518 18 16 0 1.629581 -0.257773 -0.298426 19 8 0 1.558786 -1.516802 -1.026602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570821 1.1204024 0.9692572 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8312361466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587457292E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17304 -1.11255 -1.03892 -1.01204 -0.98349 Alpha occ. eigenvalues -- -0.90311 -0.86573 -0.79889 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61304 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52786 -0.51911 -0.50480 -0.49427 Alpha occ. eigenvalues -- -0.47264 -0.46704 -0.45288 -0.43334 -0.40920 Alpha occ. eigenvalues -- -0.39725 -0.38788 -0.36010 -0.32187 Alpha virt. eigenvalues -- -0.00887 -0.00171 0.01788 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11651 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13603 0.14832 0.18331 0.18880 0.20155 Alpha virt. eigenvalues -- 0.20265 0.20384 0.20427 0.20694 0.20978 Alpha virt. eigenvalues -- 0.21182 0.21348 0.22115 0.22384 0.22814 Alpha virt. eigenvalues -- 0.23222 0.23515 0.26759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912331 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.311765 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.843079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250149 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095652 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835802 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850326 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.360034 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839181 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837226 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839288 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.843448 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851076 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.414627 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821054 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572359 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822599 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652868 Mulliken charges: 1 1 C 0.087669 2 C -0.047137 3 C -0.311765 4 H 0.156921 5 C -0.250149 6 C -0.095652 7 H 0.164198 8 H 0.149674 9 C -0.360034 10 H 0.160819 11 H 0.162774 12 H 0.160712 13 C 0.156552 14 H 0.148924 15 C -0.414627 16 H 0.178946 17 O -0.572359 18 S 1.177401 19 O -0.652868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087669 2 C -0.047137 3 C 0.005869 5 C -0.085950 6 C 0.054022 9 C -0.036441 13 C 0.305476 15 C -0.235681 17 O -0.572359 18 S 1.177401 19 O -0.652868 APT charges: 1 1 C 0.177625 2 C -0.046803 3 C -0.393327 4 H 0.202098 5 C -0.365461 6 C -0.051639 7 H 0.202660 8 H 0.173230 9 C -0.468664 10 H 0.205943 11 H 0.175456 12 H 0.170123 13 C 0.368555 14 H 0.104688 15 C -0.547112 16 H 0.170841 17 O -0.772901 18 S 1.409460 19 O -0.714765 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177625 2 C -0.046803 3 C -0.021106 5 C -0.162800 6 C 0.121592 9 C -0.087265 13 C 0.473243 15 C -0.376271 17 O -0.772901 18 S 1.409460 19 O -0.714765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7556 Y= 1.5154 Z= 3.5014 Tot= 3.8894 N-N= 3.528312361466D+02 E-N=-6.337350187284D+02 KE=-3.453649188543D+01 Exact polarizability: 89.153 -7.480 110.088 9.839 -12.790 79.810 Approx polarizability: 63.252 -7.815 92.967 10.012 -9.843 63.871 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6211 -0.0687 -0.0429 0.0770 2.3865 3.4758 Low frequencies --- 55.5806 111.3315 177.6193 Diagonal vibrational polarizability: 31.1546487 11.5884122 24.3695924 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.5801 111.3314 177.6193 Red. masses -- 4.0814 6.3247 5.3418 Frc consts -- 0.0074 0.0462 0.0993 IR Inten -- 0.3135 4.3181 4.9278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 0.10 0.01 0.00 0.03 -0.05 -0.03 2 6 -0.06 0.04 0.03 0.07 0.00 0.00 0.06 -0.07 -0.08 3 6 -0.19 0.16 0.23 0.09 -0.06 -0.02 -0.11 0.06 0.18 4 1 -0.24 0.21 0.30 0.07 -0.08 -0.04 -0.16 0.08 0.23 5 6 0.02 0.03 -0.08 -0.04 0.09 -0.01 -0.16 -0.04 -0.08 6 6 -0.03 0.04 -0.04 -0.02 0.13 0.02 -0.16 0.00 -0.04 7 1 0.04 0.04 -0.11 -0.07 0.09 -0.04 -0.31 -0.06 -0.10 8 1 -0.06 0.06 -0.03 -0.03 0.17 0.02 -0.30 0.02 0.00 9 6 0.11 -0.10 -0.23 0.27 -0.12 -0.18 -0.05 0.03 0.13 10 1 0.16 -0.15 -0.30 0.33 -0.13 -0.22 -0.11 0.10 0.24 11 1 0.16 -0.14 -0.30 0.37 -0.24 -0.31 -0.07 0.03 0.17 12 1 -0.26 0.23 0.33 0.12 -0.09 -0.02 -0.21 0.15 0.36 13 6 0.01 -0.02 -0.06 0.02 0.03 0.00 0.08 -0.08 -0.13 14 1 0.04 -0.03 -0.10 0.03 -0.01 -0.04 0.11 -0.14 -0.21 15 6 -0.04 0.02 0.00 0.02 0.11 0.09 0.01 -0.01 -0.02 16 1 -0.07 0.04 0.04 0.03 0.16 0.14 0.00 0.04 0.04 17 8 -0.02 -0.09 -0.05 0.08 0.07 0.09 0.22 0.07 0.09 18 16 0.02 0.00 0.05 -0.05 -0.07 0.00 0.09 -0.04 0.06 19 8 0.12 -0.05 0.12 -0.41 -0.07 0.02 -0.09 0.12 -0.21 4 5 6 A A A Frequencies -- 226.6375 293.3889 302.7387 Red. masses -- 7.0946 6.4019 3.2837 Frc consts -- 0.2147 0.3247 0.1773 IR Inten -- 14.6305 5.2662 5.5217 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.11 -0.03 0.10 0.04 0.00 -0.05 0.00 2 6 0.04 0.00 -0.08 -0.10 0.08 0.04 0.03 -0.03 0.01 3 6 -0.04 0.09 0.04 0.00 0.12 -0.12 0.06 0.22 -0.09 4 1 -0.10 0.15 0.14 0.14 0.17 -0.15 0.27 0.37 -0.03 5 6 -0.22 -0.06 0.10 -0.20 0.10 0.07 0.02 -0.05 0.00 6 6 -0.10 -0.08 0.02 -0.02 0.12 -0.01 -0.13 -0.06 0.07 7 1 -0.46 -0.13 0.23 -0.39 0.06 0.11 0.01 -0.05 -0.01 8 1 -0.21 -0.15 0.07 0.03 0.12 -0.03 -0.32 -0.10 0.14 9 6 0.01 0.08 0.09 0.18 0.01 0.07 0.13 -0.08 0.15 10 1 0.02 0.13 0.13 0.38 0.08 0.04 0.28 0.04 0.20 11 1 -0.05 0.11 0.21 0.20 -0.16 0.16 0.14 -0.24 0.26 12 1 -0.05 0.10 0.03 -0.04 0.15 -0.26 -0.10 0.35 -0.25 13 6 -0.02 0.04 0.02 -0.06 0.05 0.07 0.05 -0.03 -0.01 14 1 0.01 0.07 0.04 0.07 0.02 -0.03 0.01 -0.01 0.03 15 6 0.11 0.01 -0.13 0.00 0.10 0.00 0.00 -0.01 0.01 16 1 0.17 -0.03 -0.20 -0.05 0.16 0.08 0.05 -0.02 -0.03 17 8 0.07 0.15 0.07 -0.04 -0.08 0.17 -0.06 -0.09 -0.15 18 16 0.04 0.02 -0.19 -0.02 -0.19 -0.03 -0.01 0.05 0.01 19 8 0.01 -0.27 0.31 0.24 -0.09 -0.22 -0.07 0.05 0.01 7 8 9 A A A Frequencies -- 345.4720 363.8151 392.4681 Red. masses -- 3.5139 6.8721 2.6571 Frc consts -- 0.2471 0.5359 0.2411 IR Inten -- 0.9088 35.0309 2.5060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.05 -0.11 -0.13 0.11 0.05 -0.08 0.13 2 6 -0.09 -0.08 -0.07 0.11 -0.06 0.06 0.05 -0.11 0.10 3 6 -0.09 0.10 -0.10 0.10 0.02 0.08 0.10 0.12 0.00 4 1 0.02 0.21 -0.05 0.17 0.01 0.03 0.35 0.25 0.01 5 6 0.02 -0.03 -0.05 0.16 0.11 -0.10 -0.13 0.00 -0.02 6 6 0.23 0.00 -0.13 -0.13 0.02 -0.02 0.06 0.08 -0.05 7 1 0.13 -0.01 -0.07 0.51 0.18 -0.21 -0.30 -0.02 -0.03 8 1 0.60 0.06 -0.26 -0.20 0.02 0.01 0.18 0.18 -0.10 9 6 0.05 -0.08 0.09 -0.02 -0.19 0.07 -0.14 -0.05 -0.08 10 1 0.19 0.03 0.14 -0.01 -0.11 0.15 -0.37 -0.22 -0.13 11 1 0.06 -0.24 0.19 0.06 -0.32 0.00 -0.13 0.20 -0.27 12 1 -0.20 0.18 -0.20 0.00 0.10 0.14 -0.10 0.27 -0.14 13 6 -0.09 -0.06 -0.01 0.05 0.03 -0.03 -0.03 -0.08 0.00 14 1 -0.09 -0.07 -0.02 -0.11 -0.05 -0.03 -0.09 -0.14 -0.04 15 6 -0.04 -0.04 -0.06 -0.17 -0.01 0.06 0.06 0.02 0.06 16 1 -0.11 -0.06 -0.04 -0.03 0.06 0.04 0.13 0.10 0.09 17 8 0.04 0.10 0.13 0.16 0.26 0.04 -0.02 -0.01 0.00 18 16 0.01 0.03 0.05 -0.19 -0.01 -0.10 0.02 0.02 -0.03 19 8 -0.04 0.02 0.07 0.19 -0.07 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4789 470.6982 512.3204 Red. masses -- 3.3221 2.9865 3.6160 Frc consts -- 0.3884 0.3898 0.5592 IR Inten -- 12.1782 7.9609 10.0280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.14 0.08 -0.13 -0.12 -0.02 0.09 0.05 2 6 -0.15 0.08 0.17 -0.01 -0.05 0.01 -0.08 -0.11 -0.12 3 6 -0.01 -0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 4 1 0.23 -0.23 -0.39 -0.19 0.26 0.36 -0.02 -0.01 -0.14 5 6 0.03 0.02 -0.04 0.11 0.17 -0.02 0.09 -0.08 0.03 6 6 -0.09 -0.03 -0.02 -0.12 0.05 -0.02 0.00 0.05 0.21 7 1 0.10 0.04 -0.07 0.44 0.24 -0.13 0.24 -0.01 -0.19 8 1 -0.24 -0.09 0.03 -0.20 -0.02 0.02 -0.02 0.13 0.20 9 6 -0.01 -0.07 -0.01 -0.06 -0.03 0.02 0.01 0.05 -0.03 10 1 0.28 -0.29 -0.42 -0.18 0.01 0.12 -0.24 0.22 0.28 11 1 -0.18 0.05 0.24 -0.09 0.04 0.03 0.27 -0.13 -0.45 12 1 -0.12 0.06 0.09 0.18 -0.16 -0.40 -0.31 0.14 0.04 13 6 0.01 -0.04 0.00 -0.07 0.02 0.10 -0.01 -0.16 0.05 14 1 0.05 -0.09 -0.08 -0.07 -0.05 0.03 0.02 -0.10 0.08 15 6 -0.02 0.00 -0.08 -0.01 0.05 -0.05 -0.04 0.10 0.14 16 1 0.04 -0.02 -0.13 -0.01 0.11 0.02 -0.01 0.04 0.04 17 8 0.07 0.00 0.05 -0.08 -0.06 0.11 0.05 -0.03 0.04 18 16 0.13 0.03 -0.05 0.09 -0.01 -0.02 0.04 0.03 -0.10 19 8 -0.05 -0.01 0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.02 13 14 15 A A A Frequencies -- 562.0619 614.5813 618.3051 Red. masses -- 2.7405 1.8411 1.2959 Frc consts -- 0.5101 0.4097 0.2919 IR Inten -- 9.0242 6.3142 5.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.00 0.00 0.05 0.06 -0.03 0.03 0.05 2 6 -0.05 -0.03 0.02 -0.01 0.07 0.07 -0.05 0.03 0.04 3 6 -0.03 0.02 -0.04 0.04 0.01 0.01 -0.01 0.00 -0.01 4 1 0.12 0.08 -0.07 0.03 0.01 0.01 -0.34 0.29 0.47 5 6 0.07 -0.08 -0.11 0.00 -0.03 -0.07 -0.02 -0.06 -0.02 6 6 -0.06 -0.06 0.00 -0.04 -0.09 -0.10 0.02 0.00 0.02 7 1 0.32 -0.02 -0.19 0.08 -0.04 0.01 -0.11 -0.07 -0.03 8 1 -0.24 0.02 0.04 -0.12 -0.05 -0.08 0.02 0.05 0.01 9 6 0.06 0.12 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 10 1 0.16 -0.16 -0.39 -0.28 0.29 0.45 0.07 -0.05 -0.10 11 1 -0.21 0.48 0.25 0.38 -0.27 -0.52 -0.02 0.02 0.04 12 1 -0.14 0.11 -0.10 0.09 -0.03 -0.05 0.34 -0.32 -0.54 13 6 -0.10 -0.04 -0.06 -0.06 0.06 -0.05 0.02 -0.03 -0.03 14 1 -0.13 -0.06 -0.07 0.00 0.02 -0.12 0.05 -0.04 -0.05 15 6 0.14 -0.06 0.07 0.04 -0.10 0.02 -0.02 0.00 0.04 16 1 0.14 -0.04 0.08 0.05 -0.10 0.00 -0.01 -0.02 0.02 17 8 -0.02 0.05 0.09 -0.03 -0.02 0.07 0.06 0.01 -0.03 18 16 -0.07 -0.01 0.02 0.02 0.01 -0.01 0.00 0.01 -0.01 19 8 0.02 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.5324 698.1160 751.2791 Red. masses -- 6.4395 3.5330 4.7981 Frc consts -- 1.5084 1.0145 1.5956 IR Inten -- 59.7584 47.3878 3.1252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.07 0.03 -0.02 0.01 -0.18 0.17 0.28 2 6 0.09 0.06 -0.04 -0.10 -0.03 0.09 0.21 -0.17 -0.27 3 6 0.06 0.01 0.04 -0.05 -0.03 -0.03 0.02 0.01 0.04 4 1 -0.05 -0.09 -0.01 0.04 0.03 -0.02 -0.20 0.22 0.37 5 6 -0.04 0.00 -0.02 0.06 0.05 0.03 0.03 0.05 0.02 6 6 0.02 -0.02 -0.05 0.04 0.03 0.00 -0.01 -0.04 -0.06 7 1 -0.07 -0.02 0.01 -0.27 -0.01 0.04 0.13 0.05 0.06 8 1 0.25 0.07 -0.13 -0.35 -0.26 0.16 -0.25 -0.22 0.05 9 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.02 10 1 0.24 -0.05 -0.17 -0.28 0.06 0.20 0.21 -0.19 -0.34 11 1 -0.16 0.04 0.33 0.14 -0.01 -0.32 0.03 0.02 -0.07 12 1 0.12 -0.03 0.22 -0.07 -0.02 -0.18 0.02 0.01 0.02 13 6 0.07 0.00 0.00 0.09 -0.11 0.04 -0.04 0.02 0.01 14 1 0.47 -0.05 -0.25 0.09 -0.15 -0.01 -0.08 0.05 0.06 15 6 -0.07 -0.04 0.06 0.15 0.10 -0.28 0.05 0.01 -0.15 16 1 -0.04 -0.06 -0.01 0.30 0.07 -0.34 0.16 -0.04 -0.23 17 8 0.10 -0.37 0.26 0.09 -0.04 0.03 -0.09 -0.03 0.07 18 16 -0.12 0.15 -0.12 -0.12 0.01 0.05 0.01 0.00 0.02 19 8 0.00 0.09 0.03 0.01 0.03 0.02 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 821.3731 837.5963 864.5056 Red. masses -- 2.3190 3.9210 1.8652 Frc consts -- 0.9218 1.6207 0.8213 IR Inten -- 14.0339 3.0983 15.0983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.05 0.06 0.08 0.05 0.02 -0.07 0.07 2 6 0.06 0.00 0.09 -0.05 -0.08 0.00 -0.03 0.06 -0.05 3 6 0.12 0.00 0.08 -0.08 -0.05 -0.02 -0.05 0.03 -0.06 4 1 0.20 0.07 0.10 0.09 0.09 0.03 -0.24 -0.10 -0.09 5 6 -0.09 -0.10 0.00 -0.09 0.20 0.12 -0.07 -0.03 0.03 6 6 -0.07 -0.01 0.07 -0.13 -0.09 -0.18 -0.06 0.00 0.06 7 1 0.51 0.06 -0.33 0.35 0.25 0.12 0.51 0.08 -0.08 8 1 0.52 0.03 -0.12 0.42 -0.13 -0.32 0.41 0.12 -0.10 9 6 0.02 0.08 -0.04 0.08 0.10 0.00 0.00 -0.09 0.05 10 1 0.13 0.20 0.02 -0.02 0.01 -0.05 -0.27 -0.27 0.00 11 1 0.05 -0.03 0.01 0.08 0.25 -0.14 -0.02 0.13 -0.12 12 1 0.12 0.00 0.01 -0.22 0.07 -0.18 0.06 -0.06 0.07 13 6 -0.05 -0.10 0.00 0.08 -0.07 0.16 -0.01 0.11 -0.05 14 1 -0.12 -0.14 -0.01 0.05 -0.12 0.12 0.19 0.18 -0.05 15 6 -0.07 0.08 -0.14 -0.03 -0.14 0.06 0.09 0.04 -0.03 16 1 -0.06 -0.03 -0.23 -0.04 -0.08 0.12 0.33 0.07 -0.11 17 8 0.00 0.00 0.00 0.11 -0.02 -0.12 0.03 -0.03 -0.02 18 16 0.00 -0.01 0.02 -0.02 0.01 0.00 -0.01 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0751 948.8424 966.8674 Red. masses -- 1.7888 1.5847 1.5883 Frc consts -- 0.9156 0.8406 0.8748 IR Inten -- 7.2692 9.8433 3.1960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 0.01 2 6 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 3 6 0.03 0.12 -0.05 0.02 0.06 -0.02 -0.01 0.01 -0.01 4 1 -0.47 -0.26 -0.15 -0.21 -0.13 -0.07 -0.06 -0.02 -0.01 5 6 -0.05 0.02 0.00 0.06 -0.01 -0.03 0.12 0.04 -0.05 6 6 0.01 0.02 -0.04 -0.03 -0.03 -0.01 -0.14 -0.02 0.05 7 1 0.13 0.10 -0.26 -0.30 -0.08 0.03 -0.53 -0.09 0.12 8 1 -0.18 0.05 0.01 0.12 -0.10 -0.05 0.63 0.19 -0.23 9 6 -0.03 0.00 -0.02 0.11 0.00 0.08 -0.04 0.01 -0.03 10 1 0.11 0.10 0.02 -0.37 -0.33 -0.06 0.14 0.13 0.02 11 1 -0.01 -0.18 0.08 0.05 0.52 -0.26 -0.01 -0.19 0.09 12 1 0.41 -0.20 0.38 0.21 -0.09 0.19 0.02 -0.01 0.03 13 6 0.03 -0.15 0.09 0.00 -0.05 0.01 0.02 -0.02 0.00 14 1 -0.11 -0.15 0.11 -0.09 -0.07 0.03 -0.05 -0.03 0.01 15 6 0.08 -0.05 0.03 -0.12 0.02 -0.05 0.06 -0.02 0.01 16 1 0.12 0.01 0.05 -0.26 -0.02 0.01 0.25 0.00 -0.09 17 8 -0.02 0.03 -0.01 -0.03 0.01 0.02 -0.03 0.02 0.02 18 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1029.6258 1035.6973 1041.9856 Red. masses -- 1.3855 3.1672 1.4114 Frc consts -- 0.8654 2.0017 0.9028 IR Inten -- 14.6412 69.0172 131.4370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 -0.02 0.00 -0.02 0.00 -0.01 -0.01 2 6 0.01 0.00 -0.02 -0.03 0.06 0.01 0.02 -0.01 -0.04 3 6 -0.03 0.02 0.04 0.02 -0.10 -0.04 -0.08 0.05 0.12 4 1 0.10 -0.07 -0.13 0.00 0.26 0.32 0.37 -0.26 -0.45 5 6 -0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 -0.02 -0.01 6 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.00 -0.01 7 1 0.01 0.02 -0.04 0.09 0.11 -0.44 0.01 0.01 -0.11 8 1 -0.01 0.00 0.00 0.09 0.04 -0.03 0.02 0.05 -0.03 9 6 0.09 -0.07 -0.12 0.01 -0.02 0.03 -0.02 0.02 0.04 10 1 -0.34 0.28 0.50 -0.08 -0.11 -0.03 0.08 -0.11 -0.15 11 1 -0.34 0.30 0.49 0.03 0.05 -0.09 0.10 -0.07 -0.16 12 1 0.08 -0.08 -0.15 -0.32 0.20 0.06 0.28 -0.27 -0.52 13 6 0.03 -0.01 -0.01 0.29 -0.08 -0.07 0.06 -0.01 0.01 14 1 0.03 0.01 0.00 0.45 0.13 0.00 0.09 0.10 0.10 15 6 -0.01 -0.01 0.01 0.04 -0.06 -0.01 0.01 -0.01 -0.01 16 1 0.05 -0.04 -0.06 -0.15 -0.06 0.09 -0.05 0.03 0.06 17 8 -0.02 0.01 0.01 -0.20 0.08 0.08 -0.04 0.01 0.02 18 16 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 19 8 0.00 0.01 0.01 0.00 0.03 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.7827 1073.7493 1091.7255 Red. masses -- 2.0791 2.3788 1.9288 Frc consts -- 1.3784 1.6159 1.3545 IR Inten -- 9.7839 141.5547 114.7514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.01 -0.03 0.00 0.00 0.03 2 6 0.00 0.02 0.00 0.01 0.03 -0.02 -0.01 -0.01 0.01 3 6 0.01 -0.03 -0.01 0.01 -0.04 0.01 0.00 0.01 -0.01 4 1 0.01 0.08 0.10 0.10 0.09 0.08 -0.05 -0.01 0.01 5 6 0.01 -0.12 -0.10 -0.01 -0.03 -0.08 0.01 -0.04 0.01 6 6 -0.03 -0.04 -0.09 0.01 0.04 -0.02 -0.03 -0.04 -0.03 7 1 0.00 -0.13 -0.01 -0.14 0.02 -0.32 0.12 -0.06 0.21 8 1 -0.08 0.27 -0.13 -0.16 0.39 -0.03 0.11 -0.17 -0.04 9 6 0.00 -0.01 -0.01 0.03 -0.01 0.02 -0.01 -0.01 -0.03 10 1 -0.02 0.03 0.04 -0.10 -0.08 0.00 0.00 0.08 0.08 11 1 -0.03 0.00 0.04 0.00 0.13 -0.05 -0.05 -0.06 0.09 12 1 -0.10 0.07 0.06 -0.11 0.07 -0.01 0.02 -0.01 0.03 13 6 0.01 0.02 0.15 -0.01 0.01 0.12 0.03 -0.02 -0.02 14 1 0.02 0.44 0.60 0.11 0.27 0.34 0.11 0.02 -0.03 15 6 0.01 0.09 -0.03 -0.02 -0.05 0.02 0.06 0.06 -0.04 16 1 -0.05 0.35 0.28 0.23 -0.33 -0.41 -0.45 0.44 0.64 17 8 0.03 -0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.01 18 16 0.00 -0.05 -0.02 0.00 0.09 0.06 -0.01 0.09 0.04 19 8 0.00 0.10 0.06 -0.01 -0.18 -0.10 0.00 -0.15 -0.09 31 32 33 A A A Frequencies -- 1118.5048 1145.9355 1195.4786 Red. masses -- 1.7384 1.1681 1.4529 Frc consts -- 1.2814 0.9037 1.2234 IR Inten -- 52.5882 3.5650 5.8170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 -0.05 0.01 -0.04 0.09 -0.02 0.07 2 6 0.01 0.02 -0.01 0.00 -0.02 0.01 -0.03 -0.12 0.04 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.04 -0.02 4 1 0.04 0.03 0.03 -0.01 -0.01 -0.01 -0.14 -0.08 -0.05 5 6 0.00 0.04 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.02 6 6 -0.02 0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 7 1 -0.17 0.10 -0.39 0.22 -0.09 0.51 0.01 -0.01 0.08 8 1 0.09 0.08 0.03 -0.12 0.62 -0.08 -0.04 0.10 0.00 9 6 0.01 -0.03 0.01 0.01 -0.01 0.01 -0.02 0.03 -0.03 10 1 -0.12 -0.07 0.03 -0.06 -0.06 -0.01 0.15 0.14 0.01 11 1 0.00 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.10 0.06 12 1 -0.03 0.02 -0.01 0.01 -0.01 0.01 0.11 -0.06 0.12 13 6 -0.08 0.03 0.01 0.06 0.01 0.03 -0.03 0.01 0.01 14 1 -0.16 0.04 0.08 -0.12 -0.30 -0.22 0.71 0.30 -0.06 15 6 0.14 -0.10 -0.06 0.05 0.03 -0.01 -0.04 0.00 -0.04 16 1 -0.73 -0.29 0.21 -0.22 -0.21 -0.10 -0.32 -0.31 -0.18 17 8 0.06 -0.03 -0.02 -0.02 0.01 0.00 -0.01 0.03 -0.01 18 16 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1198.5348 1225.3999 1258.0539 Red. masses -- 1.5082 2.2692 1.8265 Frc consts -- 1.2765 2.0076 1.7032 IR Inten -- 20.7258 13.9278 41.9604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.06 -0.01 0.05 0.01 0.00 0.02 2 6 0.03 0.07 -0.05 -0.02 -0.09 0.02 -0.01 -0.04 0.02 3 6 0.01 -0.02 0.02 -0.03 0.02 -0.03 0.00 0.01 -0.01 4 1 0.15 0.07 0.03 -0.23 -0.14 -0.08 -0.06 -0.03 -0.01 5 6 0.03 -0.02 -0.01 -0.03 -0.08 -0.06 0.01 0.01 0.06 6 6 0.00 -0.03 0.00 0.01 -0.02 0.01 0.02 0.04 0.07 7 1 -0.11 -0.01 -0.16 -0.12 0.03 -0.54 -0.01 0.03 -0.02 8 1 -0.03 0.02 0.00 0.04 -0.13 0.01 -0.14 0.61 0.00 9 6 0.01 -0.02 0.02 -0.02 0.02 -0.02 0.02 0.02 0.00 10 1 -0.07 -0.07 -0.01 0.13 0.12 0.01 0.17 0.16 0.04 11 1 0.00 0.05 -0.02 0.00 -0.02 0.02 0.02 0.21 -0.13 12 1 -0.03 0.02 -0.02 -0.10 0.05 -0.05 0.02 -0.01 0.01 13 6 -0.10 -0.02 0.13 0.13 0.21 0.13 -0.01 0.02 -0.05 14 1 0.60 -0.29 -0.58 -0.33 -0.45 -0.35 -0.01 0.05 0.01 15 6 0.02 0.00 0.00 -0.05 0.01 -0.03 -0.08 -0.19 -0.13 16 1 0.14 0.22 0.16 -0.06 0.02 0.01 0.27 0.47 0.34 17 8 -0.01 0.04 -0.04 -0.01 -0.01 0.00 0.01 -0.01 0.00 18 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.4114 1312.6964 1330.4779 Red. masses -- 2.2487 2.4347 1.1567 Frc consts -- 2.2785 2.4719 1.2063 IR Inten -- 16.3876 0.3167 18.1716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.18 -0.03 0.14 -0.04 -0.03 -0.01 2 6 0.00 -0.01 0.00 0.06 0.20 -0.08 0.04 0.02 0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.04 0.00 0.03 4 1 0.04 0.02 0.01 -0.24 -0.17 -0.06 -0.38 -0.29 -0.08 5 6 -0.05 -0.04 -0.18 0.00 -0.01 -0.02 0.00 0.01 0.01 6 6 -0.02 0.20 0.07 0.00 0.04 0.01 0.00 -0.01 -0.01 7 1 0.22 -0.13 0.58 0.05 -0.05 0.21 -0.01 0.00 0.00 8 1 0.18 -0.60 0.12 -0.04 0.10 0.00 0.01 -0.03 0.00 9 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.02 -0.05 0.01 10 1 0.09 0.07 0.03 -0.14 -0.11 -0.03 0.39 0.27 0.10 11 1 0.00 0.16 -0.10 0.03 -0.42 0.26 -0.05 0.43 -0.28 12 1 0.02 -0.02 0.04 -0.37 0.26 -0.41 -0.28 0.23 -0.33 13 6 0.03 0.01 0.09 -0.02 -0.08 0.03 -0.02 -0.02 -0.01 14 1 0.04 -0.01 0.03 -0.13 -0.15 -0.02 0.06 0.04 0.02 15 6 0.01 -0.13 -0.02 -0.09 -0.04 -0.08 0.03 0.03 0.02 16 1 0.10 0.03 0.07 -0.16 -0.07 -0.04 -0.05 -0.07 -0.04 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8543 1736.6519 1791.0097 Red. masses -- 1.4495 8.5750 9.7418 Frc consts -- 1.5585 15.2373 18.4113 IR Inten -- 40.1684 6.4352 6.4722 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.08 0.00 0.01 -0.01 0.29 0.54 -0.12 2 6 -0.01 0.09 -0.07 0.00 -0.01 0.00 -0.25 -0.07 -0.12 3 6 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.21 0.03 0.12 4 1 0.42 0.33 0.09 0.00 0.00 0.00 0.02 -0.12 0.08 5 6 0.00 0.00 0.00 0.21 -0.37 0.40 0.00 0.01 0.00 6 6 0.00 -0.01 -0.01 -0.21 0.44 -0.33 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.03 -0.30 -0.12 0.00 0.01 0.00 8 1 -0.02 0.04 -0.01 -0.06 -0.11 -0.29 0.00 0.01 -0.01 9 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 0.11 10 1 0.44 0.30 0.12 0.00 -0.01 0.00 0.11 -0.18 0.18 11 1 -0.05 0.32 -0.22 0.00 0.01 0.00 -0.23 -0.07 -0.12 12 1 0.21 -0.20 0.27 0.00 0.00 0.00 0.08 0.11 -0.01 13 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.02 0.00 0.01 14 1 -0.13 -0.10 -0.03 -0.02 -0.16 -0.15 -0.02 -0.04 0.01 15 6 -0.01 0.02 -0.01 0.02 -0.03 0.03 -0.04 -0.03 -0.01 16 1 -0.14 -0.11 -0.06 -0.03 -0.16 -0.17 0.09 0.07 0.03 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.6572 2705.6370 2720.0836 Red. masses -- 9.9220 1.0676 1.0704 Frc consts -- 19.0177 4.6046 4.6662 IR Inten -- 0.4979 55.5451 40.5814 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.54 0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.42 -0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.10 0.18 -0.18 0.03 -0.06 0.06 0.01 -0.01 0.01 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.00 -0.02 0.00 0.01 -0.06 -0.01 0.00 0.02 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 0.02 0.10 9 6 -0.09 -0.19 0.05 0.00 0.00 0.00 -0.02 0.01 -0.02 10 1 0.01 -0.10 0.07 0.00 0.00 0.00 0.07 -0.15 0.13 11 1 -0.10 -0.03 -0.05 0.00 0.00 0.00 0.15 0.06 0.07 12 1 -0.16 -0.22 0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 13 6 -0.03 -0.03 -0.01 0.02 -0.05 0.05 0.00 0.00 0.00 14 1 0.09 0.04 0.03 -0.34 0.70 -0.62 0.02 -0.03 0.03 15 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.05 0.04 16 1 0.03 0.06 -0.01 -0.02 0.03 -0.03 -0.34 0.63 -0.62 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7314 2729.3529 2757.9452 Red. masses -- 1.0944 1.0934 1.0722 Frc consts -- 4.7835 4.7990 4.8050 IR Inten -- 78.7823 75.5469 100.2818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.08 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 -0.25 0.43 -0.43 -0.05 0.08 -0.08 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.06 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.46 -0.09 8 1 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.25 0.14 0.82 9 6 0.01 0.00 0.01 -0.06 0.02 -0.05 0.00 0.00 0.00 10 1 -0.03 0.07 -0.06 0.20 -0.45 0.40 0.00 0.00 0.00 11 1 -0.11 -0.04 -0.05 0.60 0.25 0.27 0.02 0.01 0.01 12 1 0.47 0.54 -0.01 0.08 0.09 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.07 -0.06 -0.01 0.02 -0.01 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 16 1 -0.03 0.06 -0.06 0.10 -0.18 0.18 0.03 -0.06 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.8078 2781.0249 2789.7010 Red. masses -- 1.0820 1.0554 1.0549 Frc consts -- 4.9014 4.8094 4.8369 IR Inten -- 157.6236 169.2869 124.2858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 4 1 0.02 -0.05 0.05 -0.21 0.46 -0.42 0.10 -0.22 0.20 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 0.84 0.17 -0.01 0.06 0.01 0.01 -0.07 -0.01 8 1 0.13 0.07 0.43 0.01 0.00 0.03 -0.02 -0.01 -0.05 9 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.05 0.01 10 1 -0.01 0.02 -0.02 -0.12 0.22 -0.21 -0.24 0.44 -0.42 11 1 0.03 0.01 0.02 0.25 0.09 0.12 0.52 0.18 0.25 12 1 0.05 0.06 0.00 -0.37 -0.48 0.04 0.19 0.24 -0.02 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.04 -0.04 -0.01 0.02 -0.02 0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.04 0.04 0.00 0.01 -0.01 -0.02 0.03 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.868821610.797351861.98377 X 0.99512 0.07517 0.06384 Y -0.07185 0.99602 -0.05280 Z -0.06755 0.04796 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05377 0.04652 Rotational constants (GHZ): 1.35708 1.12040 0.96926 Zero-point vibrational energy 353114.9 (Joules/Mol) 84.39648 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.97 160.18 255.55 326.08 422.12 (Kelvin) 435.57 497.06 523.45 564.67 640.94 677.23 737.11 808.68 884.24 889.60 907.19 1004.43 1080.92 1181.77 1205.11 1243.83 1341.05 1365.17 1391.10 1481.40 1490.14 1499.18 1526.23 1544.88 1570.75 1609.28 1648.74 1720.02 1724.42 1763.07 1810.06 1886.83 1888.67 1914.26 1943.58 2498.65 2576.86 2595.06 3892.80 3913.59 3918.84 3926.93 3968.06 3989.45 4001.27 4013.75 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099666 Sum of electronic and zero-point Energies= 0.102136 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.973 95.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.011 24.445 Vibration 1 0.596 1.975 4.608 Vibration 2 0.607 1.940 3.246 Vibration 3 0.628 1.870 2.353 Vibration 4 0.650 1.800 1.905 Vibration 5 0.688 1.686 1.454 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.584 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143553D-45 -45.842986 -105.557377 Total V=0 0.104711D+17 16.019993 36.887397 Vib (Bot) 0.234553D-59 -59.629760 -137.302596 Vib (Bot) 1 0.371725D+01 0.570222 1.312984 Vib (Bot) 2 0.183913D+01 0.264614 0.609295 Vib (Bot) 3 0.113172D+01 0.053738 0.123736 Vib (Bot) 4 0.870316D+00 -0.060323 -0.138898 Vib (Bot) 5 0.650599D+00 -0.186687 -0.429862 Vib (Bot) 6 0.627216D+00 -0.202583 -0.466464 Vib (Bot) 7 0.535613D+00 -0.271149 -0.624343 Vib (Bot) 8 0.502517D+00 -0.298849 -0.688125 Vib (Bot) 9 0.456632D+00 -0.340434 -0.783878 Vib (Bot) 10 0.386359D+00 -0.413009 -0.950987 Vib (Bot) 11 0.358138D+00 -0.445949 -1.026836 Vib (Bot) 12 0.317277D+00 -0.498561 -1.147980 Vib (Bot) 13 0.275966D+00 -0.559144 -1.287476 Vib (Bot) 14 0.239311D+00 -0.621037 -1.429989 Vib (Bot) 15 0.236942D+00 -0.625359 -1.439941 Vib (V=0) 0.171088D+03 2.233219 5.142178 Vib (V=0) 1 0.425073D+01 0.628463 1.447090 Vib (V=0) 2 0.240589D+01 0.381276 0.877920 Vib (V=0) 3 0.173725D+01 0.239862 0.552302 Vib (V=0) 4 0.150372D+01 0.177167 0.407941 Vib (V=0) 5 0.132054D+01 0.120750 0.278037 Vib (V=0) 6 0.130212D+01 0.114652 0.263995 Vib (V=0) 7 0.123272D+01 0.090865 0.209225 Vib (V=0) 8 0.120889D+01 0.082386 0.189702 Vib (V=0) 9 0.117714D+01 0.070827 0.163084 Vib (V=0) 10 0.113188D+01 0.053801 0.123881 Vib (V=0) 11 0.111503D+01 0.047287 0.108882 Vib (V=0) 12 0.109217D+01 0.038290 0.088166 Vib (V=0) 13 0.107110D+01 0.029831 0.068688 Vib (V=0) 14 0.105432D+01 0.022972 0.052895 Vib (V=0) 15 0.105330D+01 0.022552 0.051928 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714923D+06 5.854259 13.479930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021123 0.000028305 -0.000009134 2 6 0.000051135 0.000014665 -0.000022323 3 6 -0.000057738 -0.000003767 -0.000005060 4 1 -0.000009010 -0.000005684 0.000008911 5 6 0.000092482 0.000013484 0.000044345 6 6 -0.000109340 0.000033321 -0.000061095 7 1 -0.000029440 -0.000038165 -0.000005076 8 1 0.000021000 0.000006251 0.000008772 9 6 -0.000017641 -0.000026985 0.000006553 10 1 -0.000001849 0.000003235 0.000003225 11 1 0.000007154 -0.000000843 0.000007846 12 1 -0.000004565 0.000005418 0.000009124 13 6 0.000044016 -0.000048590 -0.000020121 14 1 0.000003006 0.000023451 -0.000004020 15 6 -0.000003803 -0.000039769 0.000083714 16 1 0.000005936 0.000022244 -0.000013609 17 8 -0.000040597 0.000028771 0.000019003 18 16 -0.000085234 -0.000186196 -0.000116301 19 8 0.000113364 0.000170852 0.000065246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186196 RMS 0.000052845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214688 RMS 0.000026314 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01127 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03867 0.04373 0.04506 0.04940 Eigenvalues --- 0.05621 0.05752 0.08013 0.08482 0.08548 Eigenvalues --- 0.08720 0.09496 0.09669 0.09930 0.10453 Eigenvalues --- 0.10644 0.10691 0.13704 0.14380 0.15114 Eigenvalues --- 0.15569 0.16567 0.20021 0.25077 0.25908 Eigenvalues --- 0.26105 0.26827 0.26915 0.27071 0.27924 Eigenvalues --- 0.28084 0.28586 0.30253 0.32567 0.34543 Eigenvalues --- 0.36378 0.43385 0.48646 0.64527 0.77310 Eigenvalues --- 0.78160 Angle between quadratic step and forces= 62.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033094 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80496 0.00001 0.00000 0.00006 0.00006 2.80502 R2 2.52331 0.00003 0.00000 0.00005 0.00005 2.52336 R3 2.85338 -0.00001 0.00000 -0.00008 -0.00008 2.85330 R4 2.51954 0.00007 0.00000 0.00008 0.00008 2.51962 R5 2.88504 0.00001 0.00000 0.00000 0.00000 2.88504 R6 2.04292 0.00000 0.00000 -0.00003 -0.00003 2.04289 R7 2.04474 0.00000 0.00000 0.00001 0.00001 2.04475 R8 2.53737 -0.00007 0.00000 -0.00012 -0.00012 2.53725 R9 2.04007 -0.00004 0.00000 -0.00018 -0.00018 2.03988 R10 2.86179 0.00001 0.00000 0.00010 0.00010 2.86189 R11 2.04654 0.00002 0.00000 0.00013 0.00013 2.04666 R12 2.82113 -0.00001 0.00000 -0.00004 -0.00004 2.82109 R13 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R14 2.04222 -0.00001 0.00000 -0.00003 -0.00003 2.04219 R15 2.09448 0.00002 0.00000 0.00010 0.00010 2.09459 R16 2.72913 -0.00003 0.00000 -0.00022 -0.00022 2.72892 R17 2.08730 -0.00002 0.00000 -0.00011 -0.00011 2.08719 R18 3.55082 0.00005 0.00000 0.00034 0.00034 3.55116 R19 3.21631 0.00002 0.00000 0.00025 0.00025 3.21656 R20 2.75175 -0.00021 0.00000 -0.00049 -0.00049 2.75125 A1 2.18225 0.00001 0.00000 0.00002 0.00002 2.18226 A2 1.96100 0.00000 0.00000 0.00004 0.00004 1.96104 A3 2.13988 0.00000 0.00000 -0.00005 -0.00005 2.13983 A4 2.19205 -0.00003 0.00000 -0.00018 -0.00018 2.19187 A5 1.96108 -0.00001 0.00000 -0.00002 -0.00002 1.96106 A6 2.13005 0.00003 0.00000 0.00020 0.00020 2.13025 A7 2.15641 0.00001 0.00000 0.00011 0.00011 2.15653 A8 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A9 1.97314 -0.00001 0.00000 -0.00010 -0.00010 1.97305 A10 2.19855 0.00002 0.00000 0.00025 0.00025 2.19880 A11 2.00685 -0.00001 0.00000 -0.00015 -0.00015 2.00670 A12 2.07746 -0.00001 0.00000 -0.00009 -0.00009 2.07737 A13 2.18569 -0.00002 0.00000 -0.00016 -0.00016 2.18553 A14 2.02617 0.00003 0.00000 0.00022 0.00022 2.02638 A15 2.07131 -0.00001 0.00000 -0.00006 -0.00006 2.07125 A16 2.15741 0.00000 0.00000 -0.00003 -0.00003 2.15738 A17 2.15402 0.00001 0.00000 0.00006 0.00006 2.15408 A18 1.97162 0.00000 0.00000 -0.00003 -0.00003 1.97159 A19 1.89811 -0.00001 0.00000 -0.00002 -0.00002 1.89809 A20 1.99537 0.00000 0.00000 0.00005 0.00005 1.99541 A21 1.89132 0.00001 0.00000 0.00000 0.00000 1.89132 A22 2.00238 -0.00001 0.00000 -0.00022 -0.00022 2.00216 A23 1.86368 0.00001 0.00000 0.00021 0.00021 1.86389 A24 1.80331 -0.00001 0.00000 0.00001 0.00001 1.80332 A25 1.92272 -0.00001 0.00000 -0.00014 -0.00014 1.92258 A26 1.97218 0.00001 0.00000 0.00028 0.00028 1.97246 A27 1.81521 0.00001 0.00000 0.00019 0.00019 1.81540 A28 1.98935 0.00001 0.00000 0.00000 0.00000 1.98935 A29 1.82972 -0.00001 0.00000 -0.00022 -0.00022 1.82951 A30 1.92111 0.00000 0.00000 -0.00013 -0.00013 1.92098 A31 2.03449 0.00001 0.00000 -0.00004 -0.00004 2.03446 A32 1.69175 -0.00002 0.00000 -0.00003 -0.00003 1.69172 A33 1.86830 0.00002 0.00000 0.00031 0.00031 1.86861 A34 1.94262 0.00000 0.00000 -0.00020 -0.00020 1.94242 D1 0.01071 0.00000 0.00000 -0.00025 -0.00025 0.01046 D2 -3.12761 -0.00001 0.00000 -0.00037 -0.00037 -3.12797 D3 3.14069 0.00000 0.00000 0.00000 0.00000 3.14070 D4 0.00238 0.00000 0.00000 -0.00012 -0.00012 0.00227 D5 3.13162 0.00001 0.00000 0.00016 0.00016 3.13177 D6 0.00924 0.00000 0.00000 -0.00007 -0.00007 0.00917 D7 0.00276 0.00000 0.00000 -0.00012 -0.00012 0.00265 D8 -3.11961 -0.00001 0.00000 -0.00035 -0.00035 -3.11996 D9 0.87278 -0.00001 0.00000 0.00004 0.00004 0.87282 D10 3.12026 0.00000 0.00000 0.00014 0.00014 3.12040 D11 -1.07993 0.00001 0.00000 0.00025 0.00025 -1.07968 D12 -2.28010 0.00000 0.00000 0.00029 0.00029 -2.27981 D13 -0.03261 0.00000 0.00000 0.00039 0.00039 -0.03223 D14 2.05038 0.00001 0.00000 0.00050 0.00050 2.05088 D15 -3.12998 -0.00001 0.00000 -0.00009 -0.00009 -3.13007 D16 -0.00195 0.00000 0.00000 0.00015 0.00015 -0.00180 D17 0.00803 0.00000 0.00000 0.00005 0.00005 0.00808 D18 3.13607 0.00001 0.00000 0.00028 0.00028 3.13635 D19 -0.87990 0.00000 0.00000 0.00000 0.00000 -0.87990 D20 3.14021 0.00001 0.00000 0.00028 0.00028 3.14049 D21 1.13980 0.00001 0.00000 0.00024 0.00024 1.14004 D22 2.26484 -0.00001 0.00000 -0.00011 -0.00011 2.26472 D23 0.00176 0.00000 0.00000 0.00017 0.00017 0.00193 D24 -1.99865 0.00000 0.00000 0.00013 0.00013 -1.99852 D25 -0.00148 -0.00001 0.00000 -0.00053 -0.00053 -0.00201 D26 3.13325 -0.00001 0.00000 -0.00047 -0.00047 3.13279 D27 3.11220 0.00000 0.00000 -0.00011 -0.00011 3.11209 D28 -0.03626 0.00000 0.00000 -0.00005 -0.00005 -0.03630 D29 0.92815 0.00001 0.00000 0.00007 0.00007 0.92822 D30 -3.09583 0.00000 0.00000 -0.00007 -0.00007 -3.09590 D31 -1.10931 -0.00001 0.00000 -0.00004 -0.00004 -1.10935 D32 -2.23928 0.00001 0.00000 0.00046 0.00046 -2.23882 D33 0.01993 0.00000 0.00000 0.00033 0.00033 0.02025 D34 2.00644 0.00000 0.00000 0.00036 0.00036 2.00680 D35 -0.88539 0.00000 0.00000 0.00000 0.00000 -0.88539 D36 -3.12349 -0.00001 0.00000 -0.00026 -0.00026 -3.12375 D37 1.05790 0.00000 0.00000 0.00005 0.00005 1.05795 D38 2.24981 0.00000 0.00000 0.00006 0.00006 2.24987 D39 0.01171 -0.00001 0.00000 -0.00020 -0.00020 0.01152 D40 -2.09008 0.00000 0.00000 0.00011 0.00011 -2.08997 D41 -0.99885 -0.00001 0.00000 -0.00041 -0.00041 -0.99926 D42 1.04312 0.00000 0.00000 -0.00033 -0.00033 1.04280 D43 -3.12195 -0.00001 0.00000 -0.00047 -0.00047 -3.12242 D44 1.08141 0.00000 0.00000 -0.00039 -0.00039 1.08102 D45 -0.92291 0.00000 0.00000 -0.00025 -0.00025 -0.92316 D46 -0.93784 0.00001 0.00000 -0.00023 -0.00023 -0.93807 D47 -2.94216 0.00001 0.00000 -0.00009 -0.00009 -2.94225 D48 -3.08434 0.00001 0.00000 -0.00002 -0.00002 -3.08435 D49 1.19453 0.00001 0.00000 0.00012 0.00012 1.19465 D50 -0.06265 0.00001 0.00000 0.00047 0.00047 -0.06218 D51 1.88108 0.00002 0.00000 0.00075 0.00075 1.88183 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001564 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.430199D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4843 -DE/DX = 0.0 ! ! R2 R(1,9) 1.3353 -DE/DX = 0.0 ! ! R3 R(1,15) 1.5099 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3333 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.5267 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,12) 1.082 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3427 -DE/DX = -0.0001 ! ! R9 R(5,7) 1.0796 -DE/DX = 0.0 ! ! R10 R(5,13) 1.5144 -DE/DX = 0.0 ! ! R11 R(6,8) 1.083 -DE/DX = 0.0 ! ! R12 R(6,15) 1.4929 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0799 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0807 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1084 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4442 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1046 -DE/DX = 0.0 ! ! R18 R(15,18) 1.879 -DE/DX = 0.0 ! ! R19 R(17,18) 1.702 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4562 -DE/DX = -0.0002 ! ! A1 A(2,1,9) 125.0335 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.3572 -DE/DX = 0.0 ! ! A3 A(9,1,15) 122.6058 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.595 -DE/DX = 0.0 ! ! A5 A(1,2,13) 112.3617 -DE/DX = 0.0 ! ! A6 A(3,2,13) 122.0431 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.5534 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.3898 -DE/DX = 0.0 ! ! A9 A(4,3,12) 113.0528 -DE/DX = 0.0 ! ! A10 A(6,5,7) 125.9675 -DE/DX = 0.0 ! ! A11 A(6,5,13) 114.984 -DE/DX = 0.0 ! ! A12 A(7,5,13) 119.0298 -DE/DX = 0.0 ! ! A13 A(5,6,8) 125.2309 -DE/DX = 0.0 ! ! A14 A(5,6,15) 116.0908 -DE/DX = 0.0 ! ! A15 A(8,6,15) 118.6772 -DE/DX = 0.0 ! ! A16 A(1,9,10) 123.6104 -DE/DX = 0.0 ! ! A17 A(1,9,11) 123.416 -DE/DX = 0.0 ! ! A18 A(10,9,11) 112.9656 -DE/DX = 0.0 ! ! A19 A(2,13,5) 108.7539 -DE/DX = 0.0 ! ! A20 A(2,13,14) 114.3262 -DE/DX = 0.0 ! ! A21 A(2,13,17) 108.3646 -DE/DX = 0.0 ! ! A22 A(5,13,14) 114.7277 -DE/DX = 0.0 ! ! A23 A(5,13,17) 106.781 -DE/DX = 0.0 ! ! A24 A(14,13,17) 103.3221 -DE/DX = 0.0 ! ! A25 A(1,15,6) 110.1637 -DE/DX = 0.0 ! ! A26 A(1,15,16) 112.9975 -DE/DX = 0.0 ! ! A27 A(1,15,18) 104.0039 -DE/DX = 0.0 ! ! A28 A(6,15,16) 113.9814 -DE/DX = 0.0 ! ! A29 A(6,15,18) 104.8354 -DE/DX = 0.0 ! ! A30 A(16,15,18) 110.0715 -DE/DX = 0.0 ! ! A31 A(13,17,18) 116.5679 -DE/DX = 0.0 ! ! A32 A(15,18,17) 96.9301 -DE/DX = 0.0 ! ! A33 A(15,18,19) 107.0459 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.3039 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 0.6134 -DE/DX = 0.0 ! ! D2 D(9,1,2,13) -179.1986 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 179.9485 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) 0.1364 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 179.4284 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 0.5293 -DE/DX = 0.0 ! ! D7 D(15,1,9,10) 0.1584 -DE/DX = 0.0 ! ! D8 D(15,1,9,11) -178.7407 -DE/DX = 0.0 ! ! D9 D(2,1,15,6) 50.0065 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 178.7776 -DE/DX = 0.0 ! ! D11 D(2,1,15,18) -61.8756 -DE/DX = 0.0 ! ! D12 D(9,1,15,6) -130.6398 -DE/DX = 0.0 ! ! D13 D(9,1,15,16) -1.8687 -DE/DX = 0.0 ! ! D14 D(9,1,15,18) 117.4781 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -179.3347 -DE/DX = 0.0 ! ! D16 D(1,2,3,12) -0.1116 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 0.4603 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) 179.6834 -DE/DX = 0.0 ! ! D19 D(1,2,13,5) -50.4147 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 179.9206 -DE/DX = 0.0 ! ! D21 D(1,2,13,17) 65.3055 -DE/DX = 0.0 ! ! D22 D(3,2,13,5) 129.7656 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) 0.1009 -DE/DX = 0.0 ! ! D24 D(3,2,13,17) -114.5142 -DE/DX = 0.0 ! ! D25 D(7,5,6,8) -0.0848 -DE/DX = 0.0 ! ! D26 D(7,5,6,15) 179.5221 -DE/DX = 0.0 ! ! D27 D(13,5,6,8) 178.3158 -DE/DX = 0.0 ! ! D28 D(13,5,6,15) -2.0773 -DE/DX = 0.0 ! ! D29 D(6,5,13,2) 53.1793 -DE/DX = 0.0 ! ! D30 D(6,5,13,14) -177.3778 -DE/DX = 0.0 ! ! D31 D(6,5,13,17) -63.5589 -DE/DX = 0.0 ! ! D32 D(7,5,13,2) -128.3011 -DE/DX = 0.0 ! ! D33 D(7,5,13,14) 1.1418 -DE/DX = 0.0 ! ! D34 D(7,5,13,17) 114.9606 -DE/DX = 0.0 ! ! D35 D(5,6,15,1) -50.7294 -DE/DX = 0.0 ! ! D36 D(5,6,15,16) -178.963 -DE/DX = 0.0 ! ! D37 D(5,6,15,18) 60.613 -DE/DX = 0.0 ! ! D38 D(8,6,15,1) 128.9047 -DE/DX = 0.0 ! ! D39 D(8,6,15,16) 0.671 -DE/DX = 0.0 ! ! D40 D(8,6,15,18) -119.753 -DE/DX = 0.0 ! ! D41 D(2,13,17,18) -57.2298 -DE/DX = 0.0 ! ! D42 D(5,13,17,18) 59.7664 -DE/DX = 0.0 ! ! D43 D(14,13,17,18) -178.8744 -DE/DX = 0.0 ! ! D44 D(1,15,18,17) 61.9602 -DE/DX = 0.0 ! ! D45 D(1,15,18,19) -52.879 -DE/DX = 0.0 ! ! D46 D(6,15,18,17) -53.7343 -DE/DX = 0.0 ! ! D47 D(6,15,18,19) -168.5734 -DE/DX = 0.0 ! ! D48 D(16,15,18,17) -176.7195 -DE/DX = 0.0 ! ! D49 D(16,15,18,19) 68.4413 -DE/DX = 0.0 ! ! D50 D(13,17,18,15) -3.5895 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 15:05:55 2017.